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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp

Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 407 by mmeineke, Wed Mar 26 20:22:02 2003 UTC vs.
Revision 1097 by gezelter, Mon Apr 12 20:32:20 2004 UTC

#	Line 1 | Line 1
1	<	#include <cstdlib>
1	>	#include <algorithm>
2	>	#include <stdlib.h>
3		#include <iostream>
4	<	#include <cmath>
5	<
4	>	#include <math.h>
5	>	#include <string>
6	>	#include <sprng.h>
7		#include "SimSetup.hpp"
8	+	#include "ReadWrite.hpp"
9		#include "parse_me.h"
10		#include "Integrator.hpp"
11		#include "simError.h"
12	+	#include "RigidBody.hpp"
13	+	//#include "ConjugateMinimizer.hpp"
14	+	#include "OOPSEMinimizer.hpp"
15
16		#ifdef IS_MPI
17		#include "mpiBASS.h"
18		#include "mpiSimulation.hpp"
19		#endif
20
21	+	// some defines for ensemble and Forcefield  cases
22	+
23	+	#define NVE_ENS        0
24	+	#define NVT_ENS        1
25	+	#define NPTi_ENS       2
26	+	#define NPTf_ENS       3
27	+	#define NPTxyz_ENS     4
28	+
29	+
30	+	#define FF_DUFF  0
31	+	#define FF_LJ    1
32	+	#define FF_EAM   2
33	+	#define FF_H2O   3
34	+
35	+	using namespace std;
36	+
37	+	/**
38	+	* Check whether dividend is divisble by divisor or not
39	+	*/
40	+	bool isDivisible(double dividend, double divisor){
41	+	double tolerance = 0.000001;
42	+	double quotient;
43	+	double diff;
44	+	int intQuotient;
45	+
46	+	quotient = dividend / divisor;
47	+
48	+	if (quotient < 0)
49	+	quotient = -quotient;
50	+
51	+	intQuotient = int (quotient + tolerance);
52	+
53	+	diff = fabs(fabs(dividend) - intQuotient  * fabs(divisor));
54	+
55	+	if (diff <= tolerance)
56	+	return true;
57	+	else
58	+	return false;
59	+	}
60	+
61		SimSetup::SimSetup(){
62	+
63	+	initSuspend = false;
64	+	isInfoArray = 0;
65	+	nInfo = 1;
66	+
67		stamps = new MakeStamps();
68		globals = new Globals();
69	<
69	>
70	>
71		#ifdef IS_MPI
72	<	strcpy( checkPointMsg, "SimSetup creation successful" );
72	>	strcpy(checkPointMsg, "SimSetup creation successful");
73		MPIcheckPoint();
74		#endif // IS_MPI
75		}
#	Line 27 | Line 79 | SimSetup::~SimSetup(){
79		delete globals;
80		}
81
82	<	void SimSetup::parseFile( char* fileName ){
82	>	void SimSetup::setSimInfo(SimInfo* the_info, int theNinfo){
83	>	info = the_info;
84	>	nInfo = theNinfo;
85	>	isInfoArray = 1;
86	>	initSuspend = true;
87	>	}
88
89	+
90	+	void SimSetup::parseFile(char* fileName){
91		#ifdef IS_MPI
92	<	if( worldRank == 0 ){
92	>	if (worldRank == 0){
93		#endif // is_mpi
94	<
94	>
95		inFileName = fileName;
96	<	set_interface_stamps( stamps, globals );
97	<
96	>	set_interface_stamps(stamps, globals);
97	>
98		#ifdef IS_MPI
99		mpiEventInit();
100		#endif
101
102	<	yacc_BASS( fileName );
102	>	yacc_BASS(fileName);
103
104		#ifdef IS_MPI
105		throwMPIEvent(NULL);
106		}
107	<	else receiveParse();
107	>	else{
108	>	receiveParse();
109	>	}
110		#endif
111
112		}
113
114		#ifdef IS_MPI
115		void SimSetup::receiveParse(void){
116	<
117	<	set_interface_stamps( stamps, globals );
118	<	mpiEventInit();
119	<	MPIcheckPoint();
59	<	mpiEventLoop();
60	<
116	>	set_interface_stamps(stamps, globals);
117	>	mpiEventInit();
118	>	MPIcheckPoint();
119	>	mpiEventLoop();
120		}
121
122		#endif // is_mpi
123
124	<	void SimSetup::createSim( void ){
124	>	void SimSetup::createSim(void){
125
126	<	MakeStamps *the_stamps;
68	<	Globals* the_globals;
69	<	int i, j;
126	>	// gather all of the information from the Bass file
127
128	<	// get the stamps and globals;
72	<	the_stamps = stamps;
73	<	the_globals = globals;
128	>	gatherInfo();
129
130	<	// set the easy ones first
76	<	simnfo->target_temp = the_globals->getTargetTemp();
77	<	simnfo->dt = the_globals->getDt();
78	<	simnfo->run_time = the_globals->getRunTime();
130	>	// creation of complex system objects
131
132	<	// get the ones we know are there, yet still may need some work.
81	<	n_components = the_globals->getNComponents();
82	<	strcpy( force_field, the_globals->getForceField() );
83	<	strcpy( ensemble, the_globals->getEnsemble() );
84	<	strcpy( simnfo->ensemble, ensemble );
132	>	sysObjectsCreation();
133
134	<	strcpy( simnfo->mixingRule, the_globals->getMixingRule() );
87	<	simnfo->usePBC = the_globals->getPBC();
88	<
134	>	// check on the post processing info
135
136	+	finalInfoCheck();
137
138	<	if( !strcmp( force_field, "TraPPE" ) ) the_ff = new TraPPEFF();
92	<	else if( !strcmp( force_field, "DipoleTest" ) ) the_ff = new DipoleTestFF();
93	<	else if( !strcmp( force_field, "TraPPE_Ex" ) ) the_ff = new TraPPE_ExFF();
94	<	else if( !strcmp( force_field, "LJ" ) ) the_ff = new LJ_FF();
95	<	else{
96	<	sprintf( painCave.errMsg,
97	<	"SimSetup Error. Unrecognized force field -> %s\n",
98	<	force_field );
99	<	painCave.isFatal = 1;
100	<	simError();
101	<	}
138	>	// initialize the system coordinates
139
140	<	#ifdef IS_MPI
141	<	strcpy( checkPointMsg, "ForceField creation successful" );
105	<	MPIcheckPoint();
106	<	#endif // is_mpi
140	>	if ( !initSuspend ){
141	>	initSystemCoords();
142
143	<
143	>	if( !(globals->getUseInitTime()) )
144	>	info[0].currentTime = 0.0;
145	>	}
146
147	<	// get the components and calculate the tot_nMol and indvidual n_mol
111	<	the_components = the_globals->getComponents();
112	<	components_nmol = new int[n_components];
113	<	comp_stamps = new MoleculeStamp*[n_components];
147	>	// make the output filenames
148
149	<	if( !the_globals->haveNMol() ){
116	<	// we don't have the total number of molecules, so we assume it is
117	<	// given in each component
149	>	makeOutNames();
150
151	<	tot_nmol = 0;
152	<	for( i=0; i<n_components; i++ ){
151	>	if (globals->haveMinimizer())
152	>	// make minimizer
153	>	makeMinimizer();
154	>	else
155	>	// make the integrator
156	>	makeIntegrator();
157	>
158	>	#ifdef IS_MPI
159	>	mpiSim->mpiRefresh();
160	>	#endif
161
162	<	if( !the_components[i]->haveNMol() ){
123	<	// we have a problem
124	<	sprintf( painCave.errMsg,
125	<	"SimSetup Error. No global NMol or component NMol"
126	<	" given. Cannot calculate the number of atoms.\n" );
127	<	painCave.isFatal = 1;
128	<	simError();
129	<	}
162	>	// initialize the Fortran
163
164	<	tot_nmol += the_components[i]->getNMol();
165	<	components_nmol[i] = the_components[i]->getNMol();
133	<	}
134	<	}
135	<	else{
136	<	sprintf( painCave.errMsg,
137	<	"SimSetup error.\n"
138	<	"\tSorry, the ability to specify total"
139	<	" nMols and then give molfractions in the components\n"
140	<	"\tis not currently supported."
141	<	" Please give nMol in the components.\n" );
142	<	painCave.isFatal = 1;
143	<	simError();
144	<
145	<
146	<	//     tot_nmol = the_globals->getNMol();
147	<
148	<	//   //we have the total number of molecules, now we check for molfractions
149	<	//     for( i=0; i<n_components; i++ ){
150	<
151	<	//       if( !the_components[i]->haveMolFraction() ){
152	<
153	<	//  if( !the_components[i]->haveNMol() ){
154	<	//    //we have a problem
155	<	//    std::cerr << "SimSetup error. Neither molFraction nor "
156	<	//              << " nMol was given in component
157	<
158	<	}
164	>	initFortran();
165	>	}
166
160	–	#ifdef IS_MPI
161	–	strcpy( checkPointMsg, "Have the number of components" );
162	–	MPIcheckPoint();
163	–	#endif // is_mpi
167
168	<	// make an array of molecule stamps that match the components used.
169	<	// also extract the used stamps out into a separate linked list
168	>	void SimSetup::makeMolecules(void){
169	>	int i, j, k;
170	>	int exI, exJ, exK, exL, slI;
171	>	int tempI, tempJ, tempK, tempL;
172	>	int molI;
173	>	int stampID, atomOffset, rbOffset;
174	>	molInit molInfo;
175	>	DirectionalAtom* dAtom;
176	>	RigidBody* myRB;
177	>	StuntDouble* mySD;
178	>	LinkedAssign* extras;
179	>	LinkedAssign* current_extra;
180	>	AtomStamp* currentAtom;
181	>	BondStamp* currentBond;
182	>	BendStamp* currentBend;
183	>	TorsionStamp* currentTorsion;
184	>	RigidBodyStamp* currentRigidBody;
185
186	<	simnfo->nComponents = n_components;
187	<	simnfo->componentsNmol = components_nmol;
188	<	simnfo->compStamps = comp_stamps;
171	<	simnfo->headStamp = new LinkedMolStamp();
172	<
173	<	char* id;
174	<	LinkedMolStamp* headStamp = simnfo->headStamp;
175	<	LinkedMolStamp* currentStamp = NULL;
176	<	for( i=0; i<n_components; i++ ){
186	>	bond_pair* theBonds;
187	>	bend_set* theBends;
188	>	torsion_set* theTorsions;
189
190	<	id = the_components[i]->getType();
179	<	comp_stamps[i] = NULL;
180	<
181	<	// check to make sure the component isn't already in the list
190	>	set<int> skipList;
191
192	<	comp_stamps[i] = headStamp->match( id );
184	<	if( comp_stamps[i] == NULL ){
185	<
186	<	// extract the component from the list;
187	<
188	<	currentStamp = the_stamps->extractMolStamp( id );
189	<	if( currentStamp == NULL ){
190	<	sprintf( painCave.errMsg,
191	<	"SimSetup error: Component \"%s\" was not found in the "
192	<	"list of declared molecules\n",
193	<	id );
194	<	painCave.isFatal = 1;
195	<	simError();
196	<	}
197	<
198	<	headStamp->add( currentStamp );
199	<	comp_stamps[i] = headStamp->match( id );
200	<	}
201	<	}
192	>	double phi, theta, psi;
193
194	<	#ifdef IS_MPI
204	<	strcpy( checkPointMsg, "Component stamps successfully extracted\n" );
205	<	MPIcheckPoint();
206	<	#endif // is_mpi
207	<
194	>	//init the forceField paramters
195
196	+	the_ff->readParams();
197
198	+	// init the atoms
199
200	<	// caclulate the number of atoms, bonds, bends and torsions
200	>	int nMembers, nNew, rb1, rb2;
201
202	<	tot_atoms = 0;
203	<	tot_bonds = 0;
215	<	tot_bends = 0;
216	<	tot_torsions = 0;
217	<	for( i=0; i<n_components; i++ ){
218	<
219	<	tot_atoms +=    components_nmol[i] * comp_stamps[i]->getNAtoms();
220	<	tot_bonds +=    components_nmol[i] * comp_stamps[i]->getNBonds();
221	<	tot_bends +=    components_nmol[i] * comp_stamps[i]->getNBends();
222	<	tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
223	<	}
202	>	for (k = 0; k < nInfo; k++){
203	>	the_ff->setSimInfo(&(info[k]));
204
205	<	tot_SRI = tot_bonds + tot_bends + tot_torsions;
205	>	atomOffset = 0;
206
207	<	simnfo->n_atoms = tot_atoms;
208	<	simnfo->n_bonds = tot_bonds;
229	<	simnfo->n_bends = tot_bends;
230	<	simnfo->n_torsions = tot_torsions;
231	<	simnfo->n_SRI = tot_SRI;
232	<	simnfo->n_mol = tot_nmol;
207	>	for (i = 0; i < info[k].n_mol; i++){
208	>	stampID = info[k].molecules[i].getStampID();
209
210	<
211	<	#ifdef IS_MPI
210	>	molInfo.nAtoms = comp_stamps[stampID]->getNAtoms();
211	>	molInfo.nBonds = comp_stamps[stampID]->getNBonds();
212	>	molInfo.nBends = comp_stamps[stampID]->getNBends();
213	>	molInfo.nTorsions = comp_stamps[stampID]->getNTorsions();
214	>	molInfo.nRigidBodies = comp_stamps[stampID]->getNRigidBodies();
215	>
216	>	molInfo.myAtoms = &(info[k].atoms[atomOffset]);
217
218	<	// divide the molecules among processors here.
219	<
220	<	mpiSim = new mpiSimulation( simnfo );
221	<
241	<
218	>	if (molInfo.nBonds > 0)
219	>	molInfo.myBonds = new (Bond *) [molInfo.nBonds];
220	>	else
221	>	molInfo.myBonds = NULL;
222
223	<	globalIndex = mpiSim->divideLabor();
223	>	if (molInfo.nBends > 0)
224	>	molInfo.myBends = new (Bend *) [molInfo.nBends];
225	>	else
226	>	molInfo.myBends = NULL;
227
228	+	if (molInfo.nTorsions > 0)
229	+	molInfo.myTorsions = new (Torsion *) [molInfo.nTorsions];
230	+	else
231	+	molInfo.myTorsions = NULL;
232
233	<
234	<	// set up the local variables
235	<
249	<	int localMol, allMol;
250	<	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
251	<
252	<	allMol = 0;
253	<	localMol = 0;
254	<	local_atoms = 0;
255	<	local_bonds = 0;
256	<	local_bends = 0;
257	<	local_torsions = 0;
258	<	for( i=0; i<n_components; i++ ){
259	<
260	<	for( j=0; j<components_nmol[i]; j++ ){
233	>	theBonds = new bond_pair[molInfo.nBonds];
234	>	theBends = new bend_set[molInfo.nBends];
235	>	theTorsions = new torsion_set[molInfo.nTorsions];
236
237	<	if( mpiSim->getMyMolStart() <= allMol &&
263	<	allMol <= mpiSim->getMyMolEnd() ){
264	<
265	<	local_atoms +=    comp_stamps[i]->getNAtoms();
266	<	local_bonds +=    comp_stamps[i]->getNBonds();
267	<	local_bends +=    comp_stamps[i]->getNBends();
268	<	local_torsions += comp_stamps[i]->getNTorsions();
269	<	localMol++;
270	<	}
271	<	allMol++;
272	<	}
273	<	}
274	<	local_SRI = local_bonds + local_bends + local_torsions;
275	<
237	>	// make the Atoms
238
239	<	simnfo->n_atoms = mpiSim->getMyNlocal();
240	<
279	<	if( local_atoms != simnfo->n_atoms ){
280	<	sprintf( painCave.errMsg,
281	<	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's"
282	<	" localAtom (%d) are note equal.\n",
283	<	simnfo->n_atoms,
284	<	local_atoms );
285	<	painCave.isFatal = 1;
286	<	simError();
287	<	}
239	>	for (j = 0; j < molInfo.nAtoms; j++){
240	>	currentAtom = comp_stamps[stampID]->getAtom(j);
241
242	<	simnfo->n_bonds = local_bonds;
243	<	simnfo->n_bends = local_bends;
244	<	simnfo->n_torsions = local_torsions;
245	<	simnfo->n_SRI = local_SRI;
246	<	simnfo->n_mol = localMol;
242	>	if (currentAtom->haveOrientation()){
243	>	dAtom = new DirectionalAtom((j + atomOffset),
244	>	info[k].getConfiguration());
245	>	info[k].n_oriented++;
246	>	molInfo.myAtoms[j] = dAtom;
247
248	<	strcpy( checkPointMsg, "Passed nlocal consistency check." );
249	<	MPIcheckPoint();
250	<
298	<
299	<	#endif // is_mpi
300	<
248	>	// Directional Atoms have standard unit vectors which are oriented
249	>	// in space using the three Euler angles.  We assume the standard
250	>	// unit vector was originally along the z axis below.
251
252	<	// create the atom and short range interaction arrays
252	>	phi = currentAtom->getEulerPhi() * M_PI / 180.0;
253	>	theta = currentAtom->getEulerTheta() * M_PI / 180.0;
254	>	psi = currentAtom->getEulerPsi()* M_PI / 180.0;
255
256	<	Atom::createArrays(simnfo->n_atoms);
257	<	the_atoms = new Atom*[simnfo->n_atoms];
258	<	the_molecules = new Molecule[simnfo->n_mol];
256	>	dAtom->setUnitFrameFromEuler(phi, theta, psi);
257	>
258	>	}
259	>	else{
260
261	+	molInfo.myAtoms[j] = new Atom((j + atomOffset), info[k].getConfiguration());
262	+	}
263
264	<	if( simnfo->n_SRI ){
310	<	the_sris = new SRI*[simnfo->n_SRI];
311	<	the_excludes = new int[2 * simnfo->n_SRI];
312	<	simnfo->globalExcludes = new int;
313	<	simnfo->n_exclude = tot_SRI;
314	<	}
315	<	else{
316	<
317	<	the_excludes = new int[2];
318	<	the_excludes[0] = 0;
319	<	the_excludes[1] = 0;
320	<	simnfo->globalExcludes = new int;
321	<	simnfo->globalExcludes[0] = 0;
264	>	molInfo.myAtoms[j]->setType(currentAtom->getType());
265
266	<	simnfo->n_exclude = 1;
324	<	}
266	>	#ifdef IS_MPI
267
268	<	// set the arrays into the SimInfo object
268	>	molInfo.myAtoms[j]->setGlobalIndex(globalIndex[j + atomOffset]);
269
270	<	simnfo->atoms = the_atoms;
271	<	simnfo->sr_interactions = the_sris;
330	<	simnfo->nGlobalExcludes = 0;
331	<	simnfo->excludes = the_excludes;
270	>	#endif // is_mpi
271	>	}
272
273	+	// make the bonds
274	+	for (j = 0; j < molInfo.nBonds; j++){
275	+	currentBond = comp_stamps[stampID]->getBond(j);
276	+	theBonds[j].a = currentBond->getA() + atomOffset;
277	+	theBonds[j].b = currentBond->getB() + atomOffset;
278
279	<	// get some of the tricky things that may still be in the globals
279	>	tempI = theBonds[j].a;
280	>	tempJ = theBonds[j].b;
281
336	–
337	–	if( the_globals->haveBox() ){
338	–	simnfo->box_x = the_globals->getBox();
339	–	simnfo->box_y = the_globals->getBox();
340	–	simnfo->box_z = the_globals->getBox();
341	–	}
342	–	else if( the_globals->haveDensity() ){
343	–
344	–	double vol;
345	–	vol = (double)tot_nmol / the_globals->getDensity();
346	–	simnfo->box_x = pow( vol, ( 1.0 / 3.0 ) );
347	–	simnfo->box_y = simnfo->box_x;
348	–	simnfo->box_z = simnfo->box_x;
349	–	}
350	–	else{
351	–	if( !the_globals->haveBoxX() ){
352	–	sprintf( painCave.errMsg,
353	–	"SimSetup error, no periodic BoxX size given.\n" );
354	–	painCave.isFatal = 1;
355	–	simError();
356	–	}
357	–	simnfo->box_x = the_globals->getBoxX();
358	–
359	–	if( !the_globals->haveBoxY() ){
360	–	sprintf( painCave.errMsg,
361	–	"SimSetup error, no periodic BoxY size given.\n" );
362	–	painCave.isFatal = 1;
363	–	simError();
364	–	}
365	–	simnfo->box_y = the_globals->getBoxY();
366	–
367	–	if( !the_globals->haveBoxZ() ){
368	–	sprintf( painCave.errMsg,
369	–	"SimSetup error, no periodic BoxZ size given.\n" );
370	–	painCave.isFatal = 1;
371	–	simError();
372	–	}
373	–	simnfo->box_z = the_globals->getBoxZ();
374	–	}
375	–
282		#ifdef IS_MPI
283	<	strcpy( checkPointMsg, "Box size set up" );
284	<	MPIcheckPoint();
285	<	#endif // is_mpi
283	>	exI = info[k].atoms[tempI]->getGlobalIndex() + 1;
284	>	exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1;
285	>	#else
286	>	exI = tempI + 1;
287	>	exJ = tempJ + 1;
288	>	#endif
289
290	+	info[k].excludes->addPair(exI, exJ);
291	+	}
292
293	<	// initialize the arrays
293	>	//make the bends
294	>	for (j = 0; j < molInfo.nBends; j++){
295	>	currentBend = comp_stamps[stampID]->getBend(j);
296	>	theBends[j].a = currentBend->getA() + atomOffset;
297	>	theBends[j].b = currentBend->getB() + atomOffset;
298	>	theBends[j].c = currentBend->getC() + atomOffset;
299
300	<	the_ff->setSimInfo( simnfo );
300	>	if (currentBend->haveExtras()){
301	>	extras = currentBend->getExtras();
302	>	current_extra = extras;
303
304	<	makeAtoms();
305	<	simnfo->identArray = new int[simnfo->n_atoms];
306	<	for(i=0; i<simnfo->n_atoms; i++){
307	<	simnfo->identArray[i] = the_atoms[i]->getIdent();
308	<	}
309	<
310	<	if( tot_bonds ){
393	<	makeBonds();
394	<	}
304	>	while (current_extra != NULL){
305	>	if (!strcmp(current_extra->getlhs(), "ghostVectorSource")){
306	>	switch (current_extra->getType()){
307	>	case 0:
308	>	theBends[j].ghost = current_extra->getInt() + atomOffset;
309	>	theBends[j].isGhost = 1;
310	>	break;
311
312	<	if( tot_bends ){
313	<	makeBends();
314	<	}
312	>	case 1:
313	>	theBends[j].ghost = (int) current_extra->getDouble() +
314	>	atomOffset;
315	>	theBends[j].isGhost = 1;
316	>	break;
317
318	<	if( tot_torsions ){
319	<	makeTorsions();
320	<	}
321	<
322	<
323	<	if (the_globals->getUseRF() ) {
324	<	simnfo->useReactionField = 1;
325	<
326	<	if( !the_globals->haveECR() ){
327	<	sprintf( painCave.errMsg,
328	<	"SimSetup Warning: using default value of 1/2 the smallest "
329	<	"box length for the electrostaticCutoffRadius.\n"
330	<	"I hope you have a very fast processor!\n");
331	<	painCave.isFatal = 0;
332	<	simError();
333	<	double smallest;
334	<	smallest = simnfo->box_x;
335	<	if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
418	<	if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
419	<	simnfo->ecr = 0.5 * smallest;
420	<	} else {
421	<	simnfo->ecr        = the_globals->getECR();
422	<	}
318	>	default:
319	>	sprintf(painCave.errMsg,
320	>	"SimSetup Error: ghostVectorSource was neither a "
321	>	"double nor an int.\n"
322	>	"-->Bend[%d] in %s\n",
323	>	j, comp_stamps[stampID]->getID());
324	>	painCave.isFatal = 1;
325	>	simError();
326	>	}
327	>	}
328	>	else{
329	>	sprintf(painCave.errMsg,
330	>	"SimSetup Error: unhandled bend assignment:\n"
331	>	"    -->%s in Bend[%d] in %s\n",
332	>	current_extra->getlhs(), j, comp_stamps[stampID]->getID());
333	>	painCave.isFatal = 1;
334	>	simError();
335	>	}
336
337	<	if( !the_globals->haveEST() ){
338	<	sprintf( painCave.errMsg,
339	<	"SimSetup Warning: using default value of 0.05 * the "
427	<	"electrostaticCutoffRadius for the electrostaticSkinThickness\n"
428	<	);
429	<	painCave.isFatal = 0;
430	<	simError();
431	<	simnfo->est = 0.05 * simnfo->ecr;
432	<	} else {
433	<	simnfo->est        = the_globals->getEST();
434	<	}
435	<
436	<	if(!the_globals->haveDielectric() ){
437	<	sprintf( painCave.errMsg,
438	<	"SimSetup Error: You are trying to use Reaction Field without"
439	<	"setting a dielectric constant!\n"
440	<	);
441	<	painCave.isFatal = 1;
442	<	simError();
443	<	}
444	<	simnfo->dielectric = the_globals->getDielectric();
445	<	} else {
446	<	if (simnfo->n_dipoles) {
447	<
448	<	if( !the_globals->haveECR() ){
449	<	sprintf( painCave.errMsg,
450	<	"SimSetup Warning: using default value of 1/2 the smallest"
451	<	"box length for the electrostaticCutoffRadius.\n"
452	<	"I hope you have a very fast processor!\n");
453	<	painCave.isFatal = 0;
454	<	simError();
455	<	double smallest;
456	<	smallest = simnfo->box_x;
457	<	if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
458	<	if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
459	<	simnfo->ecr = 0.5 * smallest;
460	<	} else {
461	<	simnfo->ecr        = the_globals->getECR();
462	<	}
463	<
464	<	if( !the_globals->haveEST() ){
465	<	sprintf( painCave.errMsg,
466	<	"SimSetup Warning: using default value of 5% of the"
467	<	"electrostaticCutoffRadius for the "
468	<	"electrostaticSkinThickness\n"
469	<	);
470	<	painCave.isFatal = 0;
471	<	simError();
472	<	simnfo->est = 0.05 * simnfo->ecr;
473	<	} else {
474	<	simnfo->est        = the_globals->getEST();
475	<	}
476	<	}
477	<	}
337	>	current_extra = current_extra->getNext();
338	>	}
339	>	}
340
341	+	if (theBends[j].isGhost) {
342	+
343	+	tempI = theBends[j].a;
344	+	tempJ = theBends[j].b;
345	+
346		#ifdef IS_MPI
347	<	strcpy( checkPointMsg, "electrostatic parameters check out" );
348	<	MPIcheckPoint();
349	<	#endif // is_mpi
347	>	exI = info[k].atoms[tempI]->getGlobalIndex() + 1;
348	>	exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1;
349	>	#else
350	>	exI = tempI + 1;
351	>	exJ = tempJ + 1;
352	>	#endif
353	>	info[k].excludes->addPair(exI, exJ);
354
355	<	if( the_globals->haveInitialConfig() ){
356	<
357	<	InitializeFromFile* fileInit;
358	<	#ifdef IS_MPI // is_mpi
359	<	if( worldRank == 0 ){
360	<	#endif //is_mpi
490	<	fileInit = new InitializeFromFile( the_globals->getInitialConfig() );
355	>	} else {
356	>
357	>	tempI = theBends[j].a;
358	>	tempJ = theBends[j].b;
359	>	tempK = theBends[j].c;
360	>
361		#ifdef IS_MPI
362	<	}else fileInit = new InitializeFromFile( NULL );
362	>	exI = info[k].atoms[tempI]->getGlobalIndex() + 1;
363	>	exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1;
364	>	exK = info[k].atoms[tempK]->getGlobalIndex() + 1;
365	>	#else
366	>	exI = tempI + 1;
367	>	exJ = tempJ + 1;
368	>	exK = tempK + 1;
369		#endif
370	<	fileInit->read_xyz( simnfo ); // default velocities on
370	>
371	>	info[k].excludes->addPair(exI, exK);
372	>	info[k].excludes->addPair(exI, exJ);
373	>	info[k].excludes->addPair(exJ, exK);
374	>	}
375	>	}
376
377	<	delete fileInit;
378	<	}
379	<	else{
377	>	for (j = 0; j < molInfo.nTorsions; j++){
378	>	currentTorsion = comp_stamps[stampID]->getTorsion(j);
379	>	theTorsions[j].a = currentTorsion->getA() + atomOffset;
380	>	theTorsions[j].b = currentTorsion->getB() + atomOffset;
381	>	theTorsions[j].c = currentTorsion->getC() + atomOffset;
382	>	theTorsions[j].d = currentTorsion->getD() + atomOffset;
383
384	<	#ifdef IS_MPI
384	>	tempI = theTorsions[j].a;
385	>	tempJ = theTorsions[j].b;
386	>	tempK = theTorsions[j].c;
387	>	tempL = theTorsions[j].d;
388
389	<	// no init from bass
390	<
391	<	sprintf( painCave.errMsg,
392	<	"Cannot intialize a parallel simulation without an initial configuration file.\n" );
393	<	painCave.isFatal;
507	<	simError();
508	<
389	>	#ifdef IS_MPI
390	>	exI = info[k].atoms[tempI]->getGlobalIndex() + 1;
391	>	exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1;
392	>	exK = info[k].atoms[tempK]->getGlobalIndex() + 1;
393	>	exL = info[k].atoms[tempL]->getGlobalIndex() + 1;
394		#else
395	+	exI = tempI + 1;
396	+	exJ = tempJ + 1;
397	+	exK = tempK + 1;
398	+	exL = tempL + 1;
399	+	#endif
400
401	<	initFromBass();
401	>	info[k].excludes->addPair(exI, exJ);
402	>	info[k].excludes->addPair(exI, exK);
403	>	info[k].excludes->addPair(exI, exL);
404	>	info[k].excludes->addPair(exJ, exK);
405	>	info[k].excludes->addPair(exJ, exL);
406	>	info[k].excludes->addPair(exK, exL);
407	>	}
408
409	+	for (j = 0; j < molInfo.nRigidBodies; j++){
410
411	<	#endif
412	<	}
411	>	currentRigidBody = comp_stamps[stampID]->getRigidBody(j);
412	>	nMembers = currentRigidBody->getNMembers();
413
414	<	#ifdef IS_MPI
518	<	strcpy( checkPointMsg, "Successfully read in the initial configuration" );
519	<	MPIcheckPoint();
520	<	#endif // is_mpi
414	>	// Create the Rigid Body:
415
416	+	myRB = new RigidBody();
417	+
418	+	for (rb1 = 0; rb1 < nMembers; rb1++) {
419
420	<
421	<
525	<
420	>	// molI is atom numbering inside this molecule
421	>	molI = currentRigidBody->getMember(rb1);
422
423	<
423	>	// tempI is atom numbering on local processor
424	>	tempI = molI + atomOffset;
425	>
426	>	// currentAtom is the AtomStamp (which we need for
427	>	// rigid body reference positions)
428	>	currentAtom = comp_stamps[stampID]->getAtom(molI);
429	>
430	>	// When we add to the rigid body, add the atom itself and
431	>	// the stamp info:
432	>
433	>	myRB->addAtom(info[k].atoms[tempI], currentAtom);
434	>
435	>	// Add this atom to the Skip List for the integrators
436		#ifdef IS_MPI
437	<	if( worldRank == 0 ){
438	<	#endif // is_mpi
439	<
440	<	if( the_globals->haveFinalConfig() ){
441	<	strcpy( simnfo->finalName, the_globals->getFinalConfig() );
442	<	}
443	<	else{
444	<	strcpy( simnfo->finalName, inFileName );
445	<	char* endTest;
446	<	int nameLength = strlen( simnfo->finalName );
447	<	endTest = &(simnfo->finalName[nameLength - 5]);
448	<	if( !strcmp( endTest, ".bass" ) ){
449	<	strcpy( endTest, ".eor" );
437	>	slI = info[k].atoms[tempI]->getGlobalIndex();
438	>	#else
439	>	slI = tempI;
440	>	#endif
441	>	skipList.insert(slI);
442	>
443	>	}
444	>
445	>	for(rb1 = 0; rb1 < nMembers - 1; rb1++) {
446	>	for(rb2 = rb1+1; rb2 < nMembers; rb2++) {
447	>
448	>	tempI = currentRigidBody->getMember(rb1);
449	>	tempJ = currentRigidBody->getMember(rb2);
450	>
451	>	// Some explanation is required here.
452	>	// Fortran indexing starts at 1, while c indexing starts at 0
453	>	// Also, in parallel computations, the GlobalIndex is
454	>	// used for the exclude list:
455	>
456	>	#ifdef IS_MPI
457	>	exI = info[k].atoms[tempI]->getGlobalIndex() + 1;
458	>	exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1;
459	>	#else
460	>	exI = tempI + 1;
461	>	exJ = tempJ + 1;
462	>	#endif
463	>
464	>	info[k].excludes->addPair(exI, exJ);
465	>
466	>	}
467	>	}
468		}
469	<	else if( !strcmp( endTest, ".BASS" ) ){
470	<	strcpy( endTest, ".eor" );
471	<	}
472	<	else{
473	<	endTest = &(simnfo->finalName[nameLength - 4]);
474	<	if( !strcmp( endTest, ".bss" ) ){
475	<	strcpy( endTest, ".eor" );
476	<	}
477	<	else if( !strcmp( endTest, ".mdl" ) ){
478	<	strcpy( endTest, ".eor" );
479	<	}
480	<	else{
481	<	strcat( simnfo->finalName, ".eor" );
482	<	}
483	<	}
484	<	}
559	<
560	<	// make the sample and status out names
561	<
562	<	strcpy( simnfo->sampleName, inFileName );
563	<	char* endTest;
564	<	int nameLength = strlen( simnfo->sampleName );
565	<	endTest = &(simnfo->sampleName[nameLength - 5]);
566	<	if( !strcmp( endTest, ".bass" ) ){
567	<	strcpy( endTest, ".dump" );
568	<	}
569	<	else if( !strcmp( endTest, ".BASS" ) ){
570	<	strcpy( endTest, ".dump" );
469	>
470	>	// send the arrays off to the forceField for init.
471	>
472	>	the_ff->initializeAtoms(molInfo.nAtoms, molInfo.myAtoms);
473	>	the_ff->initializeBonds(molInfo.nBonds, molInfo.myBonds, theBonds);
474	>	the_ff->initializeBends(molInfo.nBends, molInfo.myBends, theBends);
475	>	the_ff->initializeTorsions(molInfo.nTorsions, molInfo.myTorsions,
476	>	theTorsions);
477	>
478	>	info[k].molecules[i].initialize(molInfo);
479	>
480	>
481	>	atomOffset += molInfo.nAtoms;
482	>	delete[] theBonds;
483	>	delete[] theBends;
484	>	delete[] theTorsions;
485		}
486	<	else{
487	<	endTest = &(simnfo->sampleName[nameLength - 4]);
488	<	if( !strcmp( endTest, ".bss" ) ){
489	<	strcpy( endTest, ".dump" );
486	>
487	>	// build up the integrableObjects vector:
488	>
489	>	for (i = 0; i < info[k].n_atoms; i++) {
490	>
491	>	#ifdef IS_MPI
492	>	slI = info[k].atoms[i]->getGlobalIndex();
493	>	#else
494	>	slI = i;
495	>	#endif
496	>
497	>	if (skipList.find(slI) == skipList.end()) {
498	>	mySD = (StuntDouble *) info[k].atoms[i];
499	>	info[k].integrableObjects.push_back(mySD);
500		}
577	–	else if( !strcmp( endTest, ".mdl" ) ){
578	–	strcpy( endTest, ".dump" );
579	–	}
580	–	else{
581	–	strcat( simnfo->sampleName, ".dump" );
582	–	}
501		}
502	<
503	<	strcpy( simnfo->statusName, inFileName );
504	<	nameLength = strlen( simnfo->statusName );
587	<	endTest = &(simnfo->statusName[nameLength - 5]);
588	<	if( !strcmp( endTest, ".bass" ) ){
589	<	strcpy( endTest, ".stat" );
502	>	for (i = 0; i < info[k].rigidBodies.size(); i++) {
503	>	mySD = (StuntDouble *) info[k].rigidBodies[i];
504	>	info[k].integrableObjects.push_back(mySD);
505		}
591	–	else if( !strcmp( endTest, ".BASS" ) ){
592	–	strcpy( endTest, ".stat" );
593	–	}
594	–	else{
595	–	endTest = &(simnfo->statusName[nameLength - 4]);
596	–	if( !strcmp( endTest, ".bss" ) ){
597	–	strcpy( endTest, ".stat" );
598	–	}
599	–	else if( !strcmp( endTest, ".mdl" ) ){
600	–	strcpy( endTest, ".stat" );
601	–	}
602	–	else{
603	–	strcat( simnfo->statusName, ".stat" );
604	–	}
605	–	}
506
607	–	#ifdef IS_MPI
507		}
508	+
509	+	#ifdef IS_MPI
510	+	sprintf(checkPointMsg, "all molecules initialized succesfully");
511	+	MPIcheckPoint();
512		#endif // is_mpi
610	–
611	–	// set the status, sample, and themal kick times
612	–
613	–	if( the_globals->haveSampleTime() ){
614	–	simnfo->sampleTime = the_globals->getSampleTime();
615	–	simnfo->statusTime = simnfo->sampleTime;
616	–	simnfo->thermalTime = simnfo->sampleTime;
617	–	}
618	–	else{
619	–	simnfo->sampleTime = the_globals->getRunTime();
620	–	simnfo->statusTime = simnfo->sampleTime;
621	–	simnfo->thermalTime = simnfo->sampleTime;
622	–	}
513
514	<	if( the_globals->haveStatusTime() ){
625	<	simnfo->statusTime = the_globals->getStatusTime();
626	<	}
514	>	// clean up the forcefield
515
516	<	if( the_globals->haveThermalTime() ){
629	<	simnfo->thermalTime = the_globals->getThermalTime();
630	<	}
516	>	if (!globals->haveLJrcut()){
517
518	<	// check for the temperature set flag
518	>	the_ff->calcRcut();
519
520	<	if( the_globals->haveTempSet() ) simnfo->setTemp = the_globals->getTempSet();
520	>	} else {
521	>
522	>	the_ff->setRcut( globals->getLJrcut() );
523	>	}
524
525	+	the_ff->cleanMe();
526	+	}
527
528	<	//   // make the longe range forces and the integrator
528	>	void SimSetup::initFromBass(void){
529	>	int i, j, k;
530	>	int n_cells;
531	>	double cellx, celly, cellz;
532	>	double temp1, temp2, temp3;
533	>	int n_per_extra;
534	>	int n_extra;
535	>	int have_extra, done;
536
537	<	//   new AllLong( simnfo );
537	>	double vel[3];
538	>	vel[0] = 0.0;
539	>	vel[1] = 0.0;
540	>	vel[2] = 0.0;
541
542	<	if( !strcmp( force_field, "TraPPE" ) ) new Verlet( *simnfo, the_ff );
543	<	if( !strcmp( force_field, "DipoleTest" ) ) new Symplectic( simnfo, the_ff );
544	<	if( !strcmp( force_field, "TraPPE_Ex" ) ) new Symplectic( simnfo, the_ff );
644	<	if( !strcmp( force_field, "LJ" ) ) new Verlet( *simnfo, the_ff );
542	>	temp1 = (double) tot_nmol / 4.0;
543	>	temp2 = pow(temp1, (1.0 / 3.0));
544	>	temp3 = ceil(temp2);
545
546	+	have_extra = 0;
547	+	if (temp2 < temp3){
548	+	// we have a non-complete lattice
549	+	have_extra = 1;
550
551	+	n_cells = (int) temp3 - 1;
552	+	cellx = info[0].boxL[0] / temp3;
553	+	celly = info[0].boxL[1] / temp3;
554	+	cellz = info[0].boxL[2] / temp3;
555	+	n_extra = tot_nmol - (4 * n_cells * n_cells * n_cells);
556	+	temp1 = ((double) n_extra) / (pow(temp3, 3.0) - pow(n_cells, 3.0));
557	+	n_per_extra = (int) ceil(temp1);
558
559	<	// initialize the Fortran
560	<
561	<	simnfo->refreshSim();
562	<
563	<	if( !strcmp( simnfo->mixingRule, "standard") ){
564	<	the_ff->initForceField( LB_MIXING_RULE );
559	>	if (n_per_extra > 4){
560	>	sprintf(painCave.errMsg,
561	>	"SimSetup error. There has been an error in constructing"
562	>	" the non-complete lattice.\n");
563	>	painCave.isFatal = 1;
564	>	simError();
565	>	}
566		}
655	–	else if( !strcmp( simnfo->mixingRule, "explicit") ){
656	–	the_ff->initForceField( EXPLICIT_MIXING_RULE );
657	–	}
567		else{
568	<	sprintf( painCave.errMsg,
569	<	"SimSetup Error: unknown mixing rule -> \"%s\"\n",
570	<	simnfo->mixingRule );
571	<	painCave.isFatal = 1;
663	<	simError();
568	>	n_cells = (int) temp3;
569	>	cellx = info[0].boxL[0] / temp3;
570	>	celly = info[0].boxL[1] / temp3;
571	>	cellz = info[0].boxL[2] / temp3;
572		}
573
574	+	current_mol = 0;
575	+	current_comp_mol = 0;
576	+	current_comp = 0;
577	+	current_atom_ndx = 0;
578
579	<	#ifdef IS_MPI
580	<	strcpy( checkPointMsg,
581	<	"Successfully intialized the mixingRule for Fortran." );
582	<	MPIcheckPoint();
671	<	#endif // is_mpi
672	<	}
579	>	for (i = 0; i < n_cells ; i++){
580	>	for (j = 0; j < n_cells; j++){
581	>	for (k = 0; k < n_cells; k++){
582	>	makeElement(i * cellx, j * celly, k * cellz);
583
584	+	makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly, k * cellz);
585
586	<	void SimSetup::makeMolecules( void ){
586	>	makeElement(i * cellx, j * celly + 0.5 * celly, k * cellz + 0.5 * cellz);
587
588	<	int i, j, exI, exJ, tempEx, stampID, atomOffset;
589	<	molInit info;
590	<	DirectionalAtom* dAtom;
591	<	AtomStamp* currentAtom;
681	<	BondStamp* currentBond;
682	<	BendStamp* currentBend;
683	<	TorsionStamp* currentTorsion;
684	<
685	<	//init the forceField paramters
588	>	makeElement(i * cellx + 0.5 * cellx, j * celly, k * cellz + 0.5 * cellz);
589	>	}
590	>	}
591	>	}
592
593	<	the_ff->readParams();
593	>	if (have_extra){
594	>	done = 0;
595
596	<
597	<	// init the molecules
596	>	int start_ndx;
597	>	for (i = 0; i < (n_cells + 1) && !done; i++){
598	>	for (j = 0; j < (n_cells + 1) && !done; j++){
599	>	if (i < n_cells){
600	>	if (j < n_cells){
601	>	start_ndx = n_cells;
602	>	}
603	>	else
604	>	start_ndx = 0;
605	>	}
606	>	else
607	>	start_ndx = 0;
608
609	<	atomOffset = 0;
610	<	for(i=0; i<simnfo->n_mol; i++){
611	<
695	<	stampID = the_molecules[i].getStampID();
609	>	for (k = start_ndx; k < (n_cells + 1) && !done; k++){
610	>	makeElement(i * cellx, j * celly, k * cellz);
611	>	done = (current_mol >= tot_nmol);
612
613	<	info.nAtoms    = comp_stamps[stampID]->getNAtoms();
614	<	info.nBonds    = comp_stamps[stampID]->getNBonds();
615	<	info.nBends    = comp_stamps[stampID]->getNBends();
616	<	info.nTorsions = comp_stamps[stampID]->getNTorsions();
617	<
702	<	info.myAtoms = &the_atoms[atomOffset];
703	<	info.myBonds = new Bond*[info.nBonds];
704	<	info.myBends = new Bend*[info.nBends];
705	<	info.myTorsions = new Torsions*[info.nTorsions];
613	>	if (!done && n_per_extra > 1){
614	>	makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly,
615	>	k * cellz);
616	>	done = (current_mol >= tot_nmol);
617	>	}
618
619	<	theBonds = new bond_pair[info.nBonds];
620	<	theBends = new bend_set[info.nBends];
621	<	theTorsions = new torsion_set[info.nTorsions];
622	<
623	<	// make the Atoms
712	<
713	<	for(j=0; j<info.nAtoms; j++){
714	<
715	<	currentAtom = theComponents[stampID]->getAtom( j );
716	<	if( currentAtom->haveOrientation() ){
717	<
718	<	dAtom = new DirectionalAtom(j + atomOffset);
719	<	simnfo->n_oriented++;
720	<	info.myAtoms[j] = dAtom;
721	<
722	<	ux = currentAtom->getOrntX();
723	<	uy = currentAtom->getOrntY();
724	<	uz = currentAtom->getOrntZ();
725	<
726	<	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
727	<
728	<	u = sqrt( uSqr );
729	<	ux = ux / u;
730	<	uy = uy / u;
731	<	uz = uz / u;
732	<
733	<	dAtom->setSUx( ux );
734	<	dAtom->setSUy( uy );
735	<	dAtom->setSUz( uz );
736	<	}
737	<	else{
738	<	info.myAtoms[j] = new GeneralAtom(j + atomOffset);
739	<	}
740	<	info.myAtoms[j]->setType( currentAtom->getType() );
741	<
742	<	#ifdef IS_MPI
743	<
744	<	info.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] );
745	<
746	<	#endif // is_mpi
747	<	}
748	<
749	<	// make the bonds
750	<	for(j=0; j<nBonds; j++){
751	<
752	<	currentBond = comp_stamps[stampID]->getBond( j );
753	<	theBonds[j].a = currentBond->getA() + atomOffset;
754	<	theBonds[j].b = currentBond->getB() + atomOffset;
619	>	if (!done && n_per_extra > 2){
620	>	makeElement(i * cellx, j * celly + 0.5 * celly,
621	>	k * cellz + 0.5 * cellz);
622	>	done = (current_mol >= tot_nmol);
623	>	}
624
625	<	exI = theBonds[i].a;
626	<	exJ = theBonds[i].b;
627	<
628	<	// exclude_I must always be the smaller of the pair
629	<	if( exI > exJ ){
630	<	tempEx = exI;
762	<	exI = exJ;
763	<	exJ = tempEx;
625	>	if (!done && n_per_extra > 3){
626	>	makeElement(i * cellx + 0.5 * cellx, j * celly,
627	>	k * cellz + 0.5 * cellz);
628	>	done = (current_mol >= tot_nmol);
629	>	}
630	>	}
631		}
632	<	#ifdef IS_MPI
633	<
767	<	the_excludes[index*2] =
768	<	the_atoms[exI]->getGlobalIndex() + 1;
769	<	the_excludes[index*2 + 1] =
770	<	the_atoms[exJ]->getGlobalIndex() + 1;
771	<
772	<	#else  // isn't MPI
773	<
774	<	the_excludes[index*2] =     exI + 1;
775	<	the_excludes[index*2 + 1] = exJ + 1;
776	<	// fortran index from 1 (hence the +1 in the indexing)
632	>	}
633	>	}
634
635	<	#endif  //is_mpi
636	<
635	>	for (i = 0; i < info[0].n_atoms; i++){
636	>	info[0].atoms[i]->setVel(vel);
637		}
638	+	}
639
640	+	void SimSetup::makeElement(double x, double y, double z){
641	+	int k;
642	+	AtomStamp* current_atom;
643	+	DirectionalAtom* dAtom;
644	+	double rotMat[3][3];
645	+	double pos[3];
646
647	+	for (k = 0; k < comp_stamps[current_comp]->getNAtoms(); k++){
648	+	current_atom = comp_stamps[current_comp]->getAtom(k);
649	+	if (!current_atom->havePosition()){
650	+	sprintf(painCave.errMsg,
651	+	"SimSetup:initFromBass error.\n"
652	+	"\tComponent %s, atom %s does not have a position specified.\n"
653	+	"\tThe initialization routine is unable to give a start"
654	+	" position.\n",
655	+	comp_stamps[current_comp]->getID(), current_atom->getType());
656	+	painCave.isFatal = 1;
657	+	simError();
658	+	}
659
660	+	pos[0] = x + current_atom->getPosX();
661	+	pos[1] = y + current_atom->getPosY();
662	+	pos[2] = z + current_atom->getPosZ();
663
664	+	info[0].atoms[current_atom_ndx]->setPos(pos);
665
666	+	if (info[0].atoms[current_atom_ndx]->isDirectional()){
667	+	dAtom = (DirectionalAtom *) info[0].atoms[current_atom_ndx];
668
669	+	rotMat[0][0] = 1.0;
670	+	rotMat[0][1] = 0.0;
671	+	rotMat[0][2] = 0.0;
672
673	+	rotMat[1][0] = 0.0;
674	+	rotMat[1][1] = 1.0;
675	+	rotMat[1][2] = 0.0;
676
677	+	rotMat[2][0] = 0.0;
678	+	rotMat[2][1] = 0.0;
679	+	rotMat[2][2] = 1.0;
680
681	+	dAtom->setA(rotMat);
682	+	}
683
684	+	current_atom_ndx++;
685	+	}
686
687	+	current_mol++;
688	+	current_comp_mol++;
689
690	+	if (current_comp_mol >= components_nmol[current_comp]){
691	+	current_comp_mol = 0;
692	+	current_comp++;
693	+	}
694	+	}
695
696
697	+	void SimSetup::gatherInfo(void){
698	+	int i;
699
700	<	void SimSetup::makeAtoms( void ){
700	>	ensembleCase = -1;
701	>	ffCase = -1;
702
703	<	int i, j, k, index;
799	<	double ux, uy, uz, uSqr, u;
800	<	AtomStamp* current_atom;
703	>	// set the easy ones first
704
705	<	DirectionalAtom* dAtom;
706	<	int molIndex, molStart, molEnd, nMemb, lMolIndex;
705	>	for (i = 0; i < nInfo; i++){
706	>	info[i].target_temp = globals->getTargetTemp();
707	>	info[i].dt = globals->getDt();
708	>	info[i].run_time = globals->getRunTime();
709	>	}
710	>	n_components = globals->getNComponents();
711
805	–	lMolIndex = 0;
806	–	molIndex = 0;
807	–	index = 0;
808	–	for( i=0; i<n_components; i++ ){
712
713	<	for( j=0; j<components_nmol[i]; j++ ){
713	>	// get the forceField
714
715	<	#ifdef IS_MPI
813	<	if( mpiSim->getMyMolStart() <= molIndex &&
814	<	molIndex <= mpiSim->getMyMolEnd() ){
815	<	#endif // is_mpi
715	>	strcpy(force_field, globals->getForceField());
716
717	<	molStart = index;
718	<	nMemb = comp_stamps[i]->getNAtoms();
819	<	for( k=0; k<comp_stamps[i]->getNAtoms(); k++ ){
820	<
821	<	current_atom = comp_stamps[i]->getAtom( k );
822	<	if( current_atom->haveOrientation() ){
823	<
824	<	dAtom = new DirectionalAtom(index);
825	<	simnfo->n_oriented++;
826	<	the_atoms[index] = dAtom;
827	<
828	<	ux = current_atom->getOrntX();
829	<	uy = current_atom->getOrntY();
830	<	uz = current_atom->getOrntZ();
831	<
832	<	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
833	<
834	<	u = sqrt( uSqr );
835	<	ux = ux / u;
836	<	uy = uy / u;
837	<	uz = uz / u;
838	<
839	<	dAtom->setSUx( ux );
840	<	dAtom->setSUy( uy );
841	<	dAtom->setSUz( uz );
842	<	}
843	<	else{
844	<	the_atoms[index] = new GeneralAtom(index);
845	<	}
846	<	the_atoms[index]->setType( current_atom->getType() );
847	<	the_atoms[index]->setIndex( index );
848	<
849	<	// increment the index and repeat;
850	<	index++;
851	<	}
852	<
853	<	molEnd = index -1;
854	<	the_molecules[lMolIndex].setNMembers( nMemb );
855	<	the_molecules[lMolIndex].setStartAtom( molStart );
856	<	the_molecules[lMolIndex].setEndAtom( molEnd );
857	<	the_molecules[lMolIndex].setStampID( i );
858	<	lMolIndex++;
859	<
860	<	#ifdef IS_MPI
861	<	}
862	<	#endif //is_mpi
863	<
864	<	molIndex++;
865	<	}
717	>	if (!strcasecmp(force_field, "DUFF")){
718	>	ffCase = FF_DUFF;
719		}
720	+	else if (!strcasecmp(force_field, "LJ")){
721	+	ffCase = FF_LJ;
722	+	}
723	+	else if (!strcasecmp(force_field, "EAM")){
724	+	ffCase = FF_EAM;
725	+	}
726	+	else if (!strcasecmp(force_field, "WATER")){
727	+	ffCase = FF_H2O;
728	+	}
729	+	else{
730	+	sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n",
731	+	force_field);
732	+	painCave.isFatal = 1;
733	+	simError();
734	+	}
735
736	<	#ifdef IS_MPI
869	<	for( i=0; i<mpiSim->getMyNlocal(); i++ ) the_atoms[i]->setGlobalIndex( globalIndex[i] );
870	<
871	<	delete[] globalIndex;
736	>	// get the ensemble
737
738	<	mpiSim->mpiRefresh();
874	<	#endif //IS_MPI
875	<
876	<	the_ff->initializeAtoms();
877	<	}
878	<
879	<	void SimSetup::makeBonds( void ){
738	>	strcpy(ensemble, globals->getEnsemble());
739
740	<	int i, j, k, index, offset, molIndex, exI, exJ, tempEx;
741	<	bond_pair* the_bonds;
742	<	BondStamp* current_bond;
740	>	if (!strcasecmp(ensemble, "NVE")){
741	>	ensembleCase = NVE_ENS;
742	>	}
743	>	else if (!strcasecmp(ensemble, "NVT")){
744	>	ensembleCase = NVT_ENS;
745	>	}
746	>	else if (!strcasecmp(ensemble, "NPTi") || !strcasecmp(ensemble, "NPT")){
747	>	ensembleCase = NPTi_ENS;
748	>	}
749	>	else if (!strcasecmp(ensemble, "NPTf")){
750	>	ensembleCase = NPTf_ENS;
751	>	}
752	>	else if (!strcasecmp(ensemble, "NPTxyz")){
753	>	ensembleCase = NPTxyz_ENS;
754	>	}
755	>	else{
756	>	sprintf(painCave.errMsg,
757	>	"SimSetup Warning. Unrecognized Ensemble -> %s \n"
758	>	"\treverting to NVE for this simulation.\n",
759	>	ensemble);
760	>	painCave.isFatal = 0;
761	>	simError();
762	>	strcpy(ensemble, "NVE");
763	>	ensembleCase = NVE_ENS;
764	>	}
765
766	<	the_bonds = new bond_pair[tot_bonds];
767	<	index = 0;
887	<	offset = 0;
888	<	molIndex = 0;
766	>	for (i = 0; i < nInfo; i++){
767	>	strcpy(info[i].ensemble, ensemble);
768
769	<	for( i=0; i<n_components; i++ ){
769	>	// get the mixing rule
770
771	<	for( j=0; j<components_nmol[i]; j++ ){
771	>	strcpy(info[i].mixingRule, globals->getMixingRule());
772	>	info[i].usePBC = globals->getPBC();
773	>	}
774
775	<	#ifdef IS_MPI
895	<	if( mpiSim->getMyMolStart() <= molIndex &&
896	<	molIndex <= mpiSim->getMyMolEnd() ){
897	<	#endif // is_mpi
898	<
899	<	for( k=0; k<comp_stamps[i]->getNBonds(); k++ ){
900	<
901	<	current_bond = comp_stamps[i]->getBond( k );
902	<	the_bonds[index].a = current_bond->getA() + offset;
903	<	the_bonds[index].b = current_bond->getB() + offset;
775	>	// get the components and calculate the tot_nMol and indvidual n_mol
776
777	<	exI = the_bonds[index].a;
778	<	exJ = the_bonds[index].b;
777	>	the_components = globals->getComponents();
778	>	components_nmol = new int[n_components];
779
908	–	// exclude_I must always be the smaller of the pair
909	–	if( exI > exJ ){
910	–	tempEx = exI;
911	–	exI = exJ;
912	–	exJ = tempEx;
913	–	}
780
781	<
781	>	if (!globals->haveNMol()){
782	>	// we don't have the total number of molecules, so we assume it is
783	>	// given in each component
784	>
785	>	tot_nmol = 0;
786	>	for (i = 0; i < n_components; i++){
787	>	if (!the_components[i]->haveNMol()){
788	>	// we have a problem
789	>	sprintf(painCave.errMsg,
790	>	"SimSetup Error. No global NMol or component NMol given.\n"
791	>	"\tCannot calculate the number of atoms.\n");
792	>	painCave.isFatal = 1;
793	>	simError();
794	>	}
795	>
796	>	tot_nmol += the_components[i]->getNMol();
797	>	components_nmol[i] = the_components[i]->getNMol();
798	>	}
799	>	}
800	>	else{
801	>	sprintf(painCave.errMsg,
802	>	"SimSetup error.\n"
803	>	"\tSorry, the ability to specify total"
804	>	" nMols and then give molfractions in the components\n"
805	>	"\tis not currently supported."
806	>	" Please give nMol in the components.\n");
807	>	painCave.isFatal = 1;
808	>	simError();
809	>	}
810	>
811	>	//check whether sample time, status time, thermal time and reset time are divisble by dt
812	>	if (!isDivisible(globals->getSampleTime(), globals->getDt())){
813	>	sprintf(painCave.errMsg,
814	>	"Sample time is not divisible by dt.\n"
815	>	"\tThis will result in samples that are not uniformly\n"
816	>	"\tdistributed in time.  If this is a problem, change\n"
817	>	"\tyour sampleTime variable.\n");
818	>	painCave.isFatal = 0;
819	>	simError();
820	>	}
821	>
822	>	if (globals->haveStatusTime() && !isDivisible(globals->getSampleTime(), globals->getDt())){
823	>	sprintf(painCave.errMsg,
824	>	"Status time is not divisible by dt.\n"
825	>	"\tThis will result in status reports that are not uniformly\n"
826	>	"\tdistributed in time.  If this is a problem, change \n"
827	>	"\tyour statusTime variable.\n");
828	>	painCave.isFatal = 0;
829	>	simError();
830	>	}
831	>
832	>	if (globals->haveThermalTime() && !isDivisible(globals->getThermalTime(), globals->getDt())){
833	>	sprintf(painCave.errMsg,
834	>	"Thermal time is not divisible by dt.\n"
835	>	"\tThis will result in thermalizations that are not uniformly\n"
836	>	"\tdistributed in time.  If this is a problem, change \n"
837	>	"\tyour thermalTime variable.\n");
838	>	painCave.isFatal = 0;
839	>	simError();
840	>	}
841	>
842	>	if (globals->haveResetTime() && !isDivisible(globals->getResetTime(), globals->getDt())){
843	>	sprintf(painCave.errMsg,
844	>	"Reset time is not divisible by dt.\n"
845	>	"\tThis will result in integrator resets that are not uniformly\n"
846	>	"\tdistributed in time.  If this is a problem, change\n"
847	>	"\tyour resetTime variable.\n");
848	>	painCave.isFatal = 0;
849	>	simError();
850	>	}
851	>
852	>	// set the status, sample, and thermal kick times
853	>
854	>	for (i = 0; i < nInfo; i++){
855	>	if (globals->haveSampleTime()){
856	>	info[i].sampleTime = globals->getSampleTime();
857	>	info[i].statusTime = info[i].sampleTime;
858	>	info[i].thermalTime = info[i].sampleTime;
859	>	}
860	>	else{
861	>	info[i].sampleTime = globals->getRunTime();
862	>	info[i].statusTime = info[i].sampleTime;
863	>	info[i].thermalTime = info[i].sampleTime;
864	>	}
865	>
866	>	if (globals->haveStatusTime()){
867	>	info[i].statusTime = globals->getStatusTime();
868	>	}
869	>
870	>	if (globals->haveThermalTime()){
871	>	info[i].thermalTime = globals->getThermalTime();
872	>	}
873	>
874	>	info[i].resetIntegrator = 0;
875	>	if( globals->haveResetTime() ){
876	>	info[i].resetTime = globals->getResetTime();
877	>	info[i].resetIntegrator = 1;
878	>	}
879	>
880	>	// check for the temperature set flag
881	>
882	>	if (globals->haveTempSet())
883	>	info[i].setTemp = globals->getTempSet();
884	>
885	>	// check for the extended State init
886	>
887	>	info[i].useInitXSstate = globals->getUseInitXSstate();
888	>	info[i].orthoTolerance = globals->getOrthoBoxTolerance();
889	>
890	>	}
891	>
892	>	//setup seed for random number generator
893	>	int seedValue;
894	>
895	>	if (globals->haveSeed()){
896	>	seedValue = globals->getSeed();
897	>
898	>	if(seedValue / 1E9 == 0){
899	>	sprintf(painCave.errMsg,
900	>	"Seed for sprng library should contain at least 9 digits\n"
901	>	"OOPSE will generate a seed for user\n");
902	>	painCave.isFatal = 0;
903	>	simError();
904	>
905	>	//using seed generated by system instead of invalid seed set by user
906	>	#ifndef IS_MPI
907	>	seedValue = make_sprng_seed();
908	>	#else
909	>	if (worldRank == 0){
910	>	seedValue = make_sprng_seed();
911	>	}
912	>	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
913	>	#endif
914	>	}
915	>	}//end of if branch of globals->haveSeed()
916	>	else{
917	>
918	>	#ifndef IS_MPI
919	>	seedValue = make_sprng_seed();
920	>	#else
921	>	if (worldRank == 0){
922	>	seedValue = make_sprng_seed();
923	>	}
924	>	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
925	>	#endif
926	>	}//end of globals->haveSeed()
927	>
928	>	for (int i = 0; i < nInfo; i++){
929	>	info[i].setSeed(seedValue);
930	>	}
931	>
932		#ifdef IS_MPI
933	+	strcpy(checkPointMsg, "Successfully gathered all information from Bass\n");
934	+	MPIcheckPoint();
935	+	#endif // is_mpi
936	+	}
937
938	<	the_excludes[index*2] =
939	<	the_atoms[exI]->getGlobalIndex() + 1;
940	<	the_excludes[index*2 + 1] =
941	<	the_atoms[exJ]->getGlobalIndex() + 1;
938	>
939	>	void SimSetup::finalInfoCheck(void){
940	>	int index;
941	>	int usesDipoles;
942	>	int i;
943
944	<	#else  // isn't MPI
945	<
946	<	the_excludes[index*2] =     exI + 1;
947	<	the_excludes[index*2 + 1] = exJ + 1;
948	<	// fortran index from 1 (hence the +1 in the indexing)
949	<	#endif  //is_mpi
950	<
951	<	// increment the index and repeat;
952	<	index++;
953	<	}
933	<	offset += comp_stamps[i]->getNAtoms();
934	<
944	>	for (i = 0; i < nInfo; i++){
945	>	// check electrostatic parameters
946	>
947	>	index = 0;
948	>	usesDipoles = 0;
949	>	while ((index < info[i].n_atoms) && !usesDipoles){
950	>	usesDipoles = (info[i].atoms[index])->hasDipole();
951	>	index++;
952	>	}
953	>
954		#ifdef IS_MPI
955	<	}
955	>	int myUse = usesDipoles;
956	>	MPI_Allreduce(&myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
957		#endif //is_mpi
938	–
939	–	molIndex++;
940	–	}
941	–	}
958
959	<	the_ff->initializeBonds( the_bonds );
944	<	}
959	>	double theEcr, theEst;
960
961	<	void SimSetup::makeBends( void ){
961	>	if (globals->getUseRF()){
962	>	info[i].useReactionField = 1;
963
964	<	int i, j, k, index, offset, molIndex, exI, exJ, tempEx;
965	<	bend_set* the_bends;
966	<	BendStamp* current_bend;
967	<	LinkedAssign* extras;
968	<	LinkedAssign* current_extra;
969	<
964	>	if (!globals->haveECR()){
965	>	sprintf(painCave.errMsg,
966	>	"SimSetup Warning: No value was set for electrostaticCutoffRadius.\n"
967	>	"\tOOPSE will use a default value of 15.0 angstroms"
968	>	"\tfor the electrostaticCutoffRadius.\n");
969	>	painCave.isFatal = 0;
970	>	simError();
971	>	theEcr = 15.0;
972	>	}
973	>	else{
974	>	theEcr = globals->getECR();
975	>	}
976
977	<	the_bends = new bend_set[tot_bends];
978	<	index = 0;
979	<	offset = 0;
980	<	molIndex = 0;
981	<	for( i=0; i<n_components; i++ ){
977	>	if (!globals->haveEST()){
978	>	sprintf(painCave.errMsg,
979	>	"SimSetup Warning: No value was set for electrostaticSkinThickness.\n"
980	>	"\tOOPSE will use a default value of\n"
981	>	"\t0.05 * electrostaticCutoffRadius\n"
982	>	"\tfor the electrostaticSkinThickness\n");
983	>	painCave.isFatal = 0;
984	>	simError();
985	>	theEst = 0.05 * theEcr;
986	>	}
987	>	else{
988	>	theEst = globals->getEST();
989	>	}
990
991	<	for( j=0; j<components_nmol[i]; j++ ){
991	>	info[i].setDefaultEcr(theEcr, theEst);
992
993	<	#ifdef IS_MPI
994	<	if( mpiSim->getMyMolStart() <= molIndex &&
995	<	molIndex <= mpiSim->getMyMolEnd() ){
996	<	#endif // is_mpi
997	<
998	<	for( k=0; k<comp_stamps[i]->getNBends(); k++ ){
999	<
1000	<	current_bend = comp_stamps[i]->getBend( k );
1001	<	the_bends[index].a = current_bend->getA() + offset;
1002	<	the_bends[index].b = current_bend->getB() + offset;
1003	<	the_bends[index].c = current_bend->getC() + offset;
1004	<
1005	<	if( current_bend->haveExtras() ){
1006	<
1007	<	extras = current_bend->getExtras();
1008	<	current_extra = extras;
1009	<
1010	<	while( current_extra != NULL ){
1011	<	if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){
1012	<
1013	<	switch( current_extra->getType() ){
1014	<
1015	<	case 0:
1016	<	the_bends[index].ghost =
987	<	current_extra->getInt() + offset;
988	<	the_bends[index].isGhost = 1;
989	<	break;
990	<
991	<	case 1:
992	<	the_bends[index].ghost =
993	<	(int)current_extra->getDouble() + offset;
994	<	the_bends[index].isGhost = 1;
995	<	break;
996	<
997	<	default:
998	<	sprintf( painCave.errMsg,
999	<	"SimSetup Error: ghostVectorSource was neiter a "
1000	<	"double nor an int.\n"
1001	<	"-->Bend[%d] in %s\n",
1002	<	k, comp_stamps[i]->getID() );
1003	<	painCave.isFatal = 1;
1004	<	simError();
1005	<	}
1006	<	}
1007	<
1008	<	else{
1009	<
1010	<	sprintf( painCave.errMsg,
1011	<	"SimSetup Error: unhandled bend assignment:\n"
1012	<	"    -->%s in Bend[%d] in %s\n",
1013	<	current_extra->getlhs(),
1014	<	k, comp_stamps[i]->getID() );
1015	<	painCave.isFatal = 1;
1016	<	simError();
1017	<	}
1018	<
1019	<	current_extra = current_extra->getNext();
1020	<	}
1021	<	}
1022	<
1023	<	if( !the_bends[index].isGhost ){
1024	<
1025	<	exI = the_bends[index].a;
1026	<	exJ = the_bends[index].c;
1027	<	}
1028	<	else{
1029	<
1030	<	exI = the_bends[index].a;
1031	<	exJ = the_bends[index].b;
1032	<	}
1033	<
1034	<	// exclude_I must always be the smaller of the pair
1035	<	if( exI > exJ ){
1036	<	tempEx = exI;
1037	<	exI = exJ;
1038	<	exJ = tempEx;
1039	<	}
1040	<
1041	<
1042	<	#ifdef IS_MPI
1043	<
1044	<	the_excludes[(index + tot_bonds)*2] =
1045	<	the_atoms[exI]->getGlobalIndex() + 1;
1046	<	the_excludes[(index + tot_bonds)*2 + 1] =
1047	<	the_atoms[exJ]->getGlobalIndex() + 1;
1048	<
1049	<	#else  // isn't MPI
1050	<
1051	<	the_excludes[(index + tot_bonds)*2] =     exI + 1;
1052	<	the_excludes[(index + tot_bonds)*2 + 1] = exJ + 1;
1053	<	// fortran index from 1 (hence the +1 in the indexing)
1054	<	#endif  //is_mpi
1055	<
1056	<
1057	<	// increment the index and repeat;
1058	<	index++;
1059	<	}
1060	<	offset += comp_stamps[i]->getNAtoms();
993	>	if (!globals->haveDielectric()){
994	>	sprintf(painCave.errMsg,
995	>	"SimSetup Error: No Dielectric constant was set.\n"
996	>	"\tYou are trying to use Reaction Field without"
997	>	"\tsetting a dielectric constant!\n");
998	>	painCave.isFatal = 1;
999	>	simError();
1000	>	}
1001	>	info[i].dielectric = globals->getDielectric();
1002	>	}
1003	>	else{
1004	>	if (usesDipoles){
1005	>	if (!globals->haveECR()){
1006	>	sprintf(painCave.errMsg,
1007	>	"SimSetup Warning: No value was set for electrostaticCutoffRadius.\n"
1008	>	"\tOOPSE will use a default value of 15.0 angstroms"
1009	>	"\tfor the electrostaticCutoffRadius.\n");
1010	>	painCave.isFatal = 0;
1011	>	simError();
1012	>	theEcr = 15.0;
1013	>	}
1014	>	else{
1015	>	theEcr = globals->getECR();
1016	>	}
1017
1018	<	#ifdef IS_MPI
1018	>	if (!globals->haveEST()){
1019	>	sprintf(painCave.errMsg,
1020	>	"SimSetup Warning: No value was set for electrostaticSkinThickness.\n"
1021	>	"\tOOPSE will use a default value of\n"
1022	>	"\t0.05 * electrostaticCutoffRadius\n"
1023	>	"\tfor the electrostaticSkinThickness\n");
1024	>	painCave.isFatal = 0;
1025	>	simError();
1026	>	theEst = 0.05 * theEcr;
1027	>	}
1028	>	else{
1029	>	theEst = globals->getEST();
1030	>	}
1031	>
1032	>	info[i].setDefaultEcr(theEcr, theEst);
1033		}
1064	–	#endif //is_mpi
1065	–
1066	–	molIndex++;
1034		}
1035		}
1069	–
1036		#ifdef IS_MPI
1037	<	sprintf( checkPointMsg,
1072	<	"Successfully created the bends list.\n" );
1037	>	strcpy(checkPointMsg, "post processing checks out");
1038		MPIcheckPoint();
1039		#endif // is_mpi
1040	+	}
1041
1042	+	void SimSetup::initSystemCoords(void){
1043	+	int i;
1044
1045	<	the_ff->initializeBends( the_bends );
1078	<	}
1045	>	char* inName;
1046
1047	<	void SimSetup::makeTorsions( void ){
1047	>	(info[0].getConfiguration())->createArrays(info[0].n_atoms);
1048
1049	<	int i, j, k, index, offset, molIndex, exI, exJ, tempEx;
1050	<	torsion_set* the_torsions;
1084	<	TorsionStamp* current_torsion;
1049	>	for (i = 0; i < info[0].n_atoms; i++)
1050	>	info[0].atoms[i]->setCoords();
1051
1052	<	the_torsions = new torsion_set[tot_torsions];
1053	<	index = 0;
1054	<	offset = 0;
1055	<	molIndex = 0;
1056	<	for( i=0; i<n_components; i++ ){
1052	>	if (globals->haveInitialConfig()){
1053	>	InitializeFromFile* fileInit;
1054	>	#ifdef IS_MPI // is_mpi
1055	>	if (worldRank == 0){
1056	>	#endif //is_mpi
1057	>	inName = globals->getInitialConfig();
1058	>	fileInit = new InitializeFromFile(inName);
1059	>	#ifdef IS_MPI
1060	>	}
1061	>	else
1062	>	fileInit = new InitializeFromFile(NULL);
1063	>	#endif
1064	>	fileInit->readInit(info); // default velocities on
1065
1066	<	for( j=0; j<components_nmol[i]; j++ ){
1066	>	delete fileInit;
1067	>	}
1068	>	else{
1069	>
1070	>	// no init from bass
1071	>
1072	>	sprintf(painCave.errMsg,
1073	>	"Cannot intialize a simulation without an initial configuration file.\n");
1074	>	painCave.isFatal = 1;;
1075	>	simError();
1076	>
1077	>	}
1078
1079		#ifdef IS_MPI
1080	<	if( mpiSim->getMyMolStart() <= molIndex &&
1081	<	molIndex <= mpiSim->getMyMolEnd() ){
1082	<	#endif // is_mpi
1080	>	strcpy(checkPointMsg, "Successfully read in the initial configuration");
1081	>	MPIcheckPoint();
1082	>	#endif // is_mpi
1083	>	}
1084
1099	–	for( k=0; k<comp_stamps[i]->getNTorsions(); k++ ){
1085
1086	<	current_torsion = comp_stamps[i]->getTorsion( k );
1087	<	the_torsions[index].a = current_torsion->getA() + offset;
1103	<	the_torsions[index].b = current_torsion->getB() + offset;
1104	<	the_torsions[index].c = current_torsion->getC() + offset;
1105	<	the_torsions[index].d = current_torsion->getD() + offset;
1086	>	void SimSetup::makeOutNames(void){
1087	>	int k;
1088
1107	–	exI = the_torsions[index].a;
1108	–	exJ = the_torsions[index].d;
1089
1090	<
1091	<	// exclude_I must always be the smaller of the pair
1092	<	if( exI > exJ ){
1093	<	tempEx = exI;
1114	<	exI = exJ;
1115	<	exJ = tempEx;
1116	<	}
1090	>	for (k = 0; k < nInfo; k++){
1091	>	#ifdef IS_MPI
1092	>	if (worldRank == 0){
1093	>	#endif // is_mpi
1094
1095	+	if (globals->haveFinalConfig()){
1096	+	strcpy(info[k].finalName, globals->getFinalConfig());
1097	+	}
1098	+	else{
1099	+	strcpy(info[k].finalName, inFileName);
1100	+	char* endTest;
1101	+	int nameLength = strlen(info[k].finalName);
1102	+	endTest = &(info[k].finalName[nameLength - 5]);
1103	+	if (!strcmp(endTest, ".bass")){
1104	+	strcpy(endTest, ".eor");
1105	+	}
1106	+	else if (!strcmp(endTest, ".BASS")){
1107	+	strcpy(endTest, ".eor");
1108	+	}
1109	+	else{
1110	+	endTest = &(info[k].finalName[nameLength - 4]);
1111	+	if (!strcmp(endTest, ".bss")){
1112	+	strcpy(endTest, ".eor");
1113	+	}
1114	+	else if (!strcmp(endTest, ".mdl")){
1115	+	strcpy(endTest, ".eor");
1116	+	}
1117	+	else{
1118	+	strcat(info[k].finalName, ".eor");
1119	+	}
1120	+	}
1121	+	}
1122
1123	<	#ifdef IS_MPI
1120	<
1121	<	the_excludes[(index + tot_bonds + tot_bends)*2] =
1122	<	the_atoms[exI]->getGlobalIndex() + 1;
1123	<	the_excludes[(index + tot_bonds + tot_bends)*2 + 1] =
1124	<	the_atoms[exJ]->getGlobalIndex() + 1;
1125	<
1126	<	#else  // isn't MPI
1127	<
1128	<	the_excludes[(index + tot_bonds + tot_bends)*2] =     exI + 1;
1129	<	the_excludes[(index + tot_bonds + tot_bends)*2 + 1] = exJ + 1;
1130	<	// fortran indexes from 1 (hence the +1 in the indexing)
1131	<	#endif  //is_mpi
1132	<
1123	>	// make the sample and status out names
1124
1125	<	// increment the index and repeat;
1126	<	index++;
1125	>	strcpy(info[k].sampleName, inFileName);
1126	>	char* endTest;
1127	>	int nameLength = strlen(info[k].sampleName);
1128	>	endTest = &(info[k].sampleName[nameLength - 5]);
1129	>	if (!strcmp(endTest, ".bass")){
1130	>	strcpy(endTest, ".dump");
1131		}
1132	<	offset += comp_stamps[i]->getNAtoms();
1132	>	else if (!strcmp(endTest, ".BASS")){
1133	>	strcpy(endTest, ".dump");
1134	>	}
1135	>	else{
1136	>	endTest = &(info[k].sampleName[nameLength - 4]);
1137	>	if (!strcmp(endTest, ".bss")){
1138	>	strcpy(endTest, ".dump");
1139	>	}
1140	>	else if (!strcmp(endTest, ".mdl")){
1141	>	strcpy(endTest, ".dump");
1142	>	}
1143	>	else{
1144	>	strcat(info[k].sampleName, ".dump");
1145	>	}
1146	>	}
1147
1148	<	#ifdef IS_MPI
1148	>	strcpy(info[k].statusName, inFileName);
1149	>	nameLength = strlen(info[k].statusName);
1150	>	endTest = &(info[k].statusName[nameLength - 5]);
1151	>	if (!strcmp(endTest, ".bass")){
1152	>	strcpy(endTest, ".stat");
1153		}
1154	<	#endif //is_mpi
1154	>	else if (!strcmp(endTest, ".BASS")){
1155	>	strcpy(endTest, ".stat");
1156	>	}
1157	>	else{
1158	>	endTest = &(info[k].statusName[nameLength - 4]);
1159	>	if (!strcmp(endTest, ".bss")){
1160	>	strcpy(endTest, ".stat");
1161	>	}
1162	>	else if (!strcmp(endTest, ".mdl")){
1163	>	strcpy(endTest, ".stat");
1164	>	}
1165	>	else{
1166	>	strcat(info[k].statusName, ".stat");
1167	>	}
1168	>	}
1169
1170	<	molIndex++;
1170	>	#ifdef IS_MPI
1171	>
1172		}
1173	+	#endif // is_mpi
1174		}
1146	–
1147	–	the_ff->initializeTorsions( the_torsions );
1175		}
1176
1150	–	void SimSetup::initFromBass( void ){
1177
1178	<	int i, j, k;
1179	<	int n_cells;
1154	<	double cellx, celly, cellz;
1155	<	double temp1, temp2, temp3;
1156	<	int n_per_extra;
1157	<	int n_extra;
1158	<	int have_extra, done;
1159	<
1160	<	temp1 = (double)tot_nmol / 4.0;
1161	<	temp2 = pow( temp1, ( 1.0 / 3.0 ) );
1162	<	temp3 = ceil( temp2 );
1178	>	void SimSetup::sysObjectsCreation(void){
1179	>	int i, k;
1180
1181	<	have_extra =0;
1165	<	if( temp2 < temp3 ){ // we have a non-complete lattice
1166	<	have_extra =1;
1181	>	// create the forceField
1182
1183	<	n_cells = (int)temp3 - 1;
1169	<	cellx = simnfo->box_x / temp3;
1170	<	celly = simnfo->box_y / temp3;
1171	<	cellz = simnfo->box_z / temp3;
1172	<	n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells );
1173	<	temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) );
1174	<	n_per_extra = (int)ceil( temp1 );
1183	>	createFF();
1184
1185	<	if( n_per_extra > 4){
1186	<	sprintf( painCave.errMsg,
1187	<	"SimSetup error. There has been an error in constructing"
1188	<	" the non-complete lattice.\n" );
1185	>	// extract componentList
1186	>
1187	>	compList();
1188	>
1189	>	// calc the number of atoms, bond, bends, and torsions
1190	>
1191	>	calcSysValues();
1192	>
1193	>	#ifdef IS_MPI
1194	>	// divide the molecules among the processors
1195	>
1196	>	mpiMolDivide();
1197	>	#endif //is_mpi
1198	>
1199	>	// create the atom and SRI arrays. Also initialize Molecule Stamp ID's
1200	>
1201	>	makeSysArrays();
1202	>
1203	>	// make and initialize the molecules (all but atomic coordinates)
1204	>
1205	>	makeMolecules();
1206	>
1207	>	for (k = 0; k < nInfo; k++){
1208	>	info[k].identArray = new int[info[k].n_atoms];
1209	>	for (i = 0; i < info[k].n_atoms; i++){
1210	>	info[k].identArray[i] = info[k].atoms[i]->getIdent();
1211	>	}
1212	>	}
1213	>	}
1214	>
1215	>
1216	>	void SimSetup::createFF(void){
1217	>	switch (ffCase){
1218	>	case FF_DUFF:
1219	>	the_ff = new DUFF();
1220	>	break;
1221	>
1222	>	case FF_LJ:
1223	>	the_ff = new LJFF();
1224	>	break;
1225	>
1226	>	case FF_EAM:
1227	>	the_ff = new EAM_FF();
1228	>	break;
1229	>
1230	>	case FF_H2O:
1231	>	the_ff = new WATER();
1232	>	break;
1233	>
1234	>	default:
1235	>	sprintf(painCave.errMsg,
1236	>	"SimSetup Error. Unrecognized force field in case statement.\n");
1237		painCave.isFatal = 1;
1238		simError();
1182	–	}
1239		}
1184	–	else{
1185	–	n_cells = (int)temp3;
1186	–	cellx = simnfo->box_x / temp3;
1187	–	celly = simnfo->box_y / temp3;
1188	–	cellz = simnfo->box_z / temp3;
1189	–	}
1240
1241	<	current_mol = 0;
1242	<	current_comp_mol = 0;
1243	<	current_comp = 0;
1244	<	current_atom_ndx = 0;
1241	>	#ifdef IS_MPI
1242	>	strcpy(checkPointMsg, "ForceField creation successful");
1243	>	MPIcheckPoint();
1244	>	#endif // is_mpi
1245	>	}
1246
1196	–	for( i=0; i < n_cells ; i++ ){
1197	–	for( j=0; j < n_cells; j++ ){
1198	–	for( k=0; k < n_cells; k++ ){
1247
1248	<	makeElement( i * cellx,
1249	<	j * celly,
1250	<	k * cellz );
1248	>	void SimSetup::compList(void){
1249	>	int i;
1250	>	char* id;
1251	>	LinkedMolStamp* headStamp = new LinkedMolStamp();
1252	>	LinkedMolStamp* currentStamp = NULL;
1253	>	comp_stamps = new MoleculeStamp * [n_components];
1254
1255	<	makeElement( i * cellx + 0.5 * cellx,
1256	<	j * celly + 0.5 * celly,
1206	<	k * cellz );
1255	>	// make an array of molecule stamps that match the components used.
1256	>	// also extract the used stamps out into a separate linked list
1257
1258	<	makeElement( i * cellx,
1259	<	j * celly + 0.5 * celly,
1260	<	k * cellz + 0.5 * cellz );
1258	>	for (i = 0; i < nInfo; i++){
1259	>	info[i].nComponents = n_components;
1260	>	info[i].componentsNmol = components_nmol;
1261	>	info[i].compStamps = comp_stamps;
1262	>	info[i].headStamp = headStamp;
1263	>	}
1264
1265	<	makeElement( i * cellx + 0.5 * cellx,
1266	<	j * celly,
1267	<	k * cellz + 0.5 * cellz );
1265	>
1266	>	for (i = 0; i < n_components; i++){
1267	>	id = the_components[i]->getType();
1268	>	comp_stamps[i] = NULL;
1269	>
1270	>	// check to make sure the component isn't already in the list
1271	>
1272	>	comp_stamps[i] = headStamp->match(id);
1273	>	if (comp_stamps[i] == NULL){
1274	>	// extract the component from the list;
1275	>
1276	>	currentStamp = stamps->extractMolStamp(id);
1277	>	if (currentStamp == NULL){
1278	>	sprintf(painCave.errMsg,
1279	>	"SimSetup error: Component \"%s\" was not found in the "
1280	>	"list of declared molecules\n",
1281	>	id);
1282	>	painCave.isFatal = 1;
1283	>	simError();
1284		}
1285	+
1286	+	headStamp->add(currentStamp);
1287	+	comp_stamps[i] = headStamp->match(id);
1288		}
1289		}
1290
1291	<	if( have_extra ){
1292	<	done = 0;
1291	>	#ifdef IS_MPI
1292	>	strcpy(checkPointMsg, "Component stamps successfully extracted\n");
1293	>	MPIcheckPoint();
1294	>	#endif // is_mpi
1295	>	}
1296
1297	<	int start_ndx;
1298	<	for( i=0; i < (n_cells+1) && !done; i++ ){
1224	<	for( j=0; j < (n_cells+1) && !done; j++ ){
1297	>	void SimSetup::calcSysValues(void){
1298	>	int i;
1299
1300	<	if( i < n_cells ){
1300	>	int* molMembershipArray;
1301
1302	<	if( j < n_cells ){
1303	<	start_ndx = n_cells;
1304	<	}
1305	<	else start_ndx = 0;
1306	<	}
1307	<	else start_ndx = 0;
1302	>	tot_atoms = 0;
1303	>	tot_bonds = 0;
1304	>	tot_bends = 0;
1305	>	tot_torsions = 0;
1306	>	tot_rigid = 0;
1307	>	for (i = 0; i < n_components; i++){
1308	>	tot_atoms += components_nmol[i] * comp_stamps[i]->getNAtoms();
1309	>	tot_bonds += components_nmol[i] * comp_stamps[i]->getNBonds();
1310	>	tot_bends += components_nmol[i] * comp_stamps[i]->getNBends();
1311	>	tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
1312	>	tot_rigid += components_nmol[i] * comp_stamps[i]->getNRigidBodies();
1313	>	}
1314	>
1315	>	tot_SRI = tot_bonds + tot_bends + tot_torsions;
1316	>	molMembershipArray = new int[tot_atoms];
1317
1318	<	for( k=start_ndx; k < (n_cells+1) && !done; k++ ){
1318	>	for (i = 0; i < nInfo; i++){
1319	>	info[i].n_atoms = tot_atoms;
1320	>	info[i].n_bonds = tot_bonds;
1321	>	info[i].n_bends = tot_bends;
1322	>	info[i].n_torsions = tot_torsions;
1323	>	info[i].n_SRI = tot_SRI;
1324	>	info[i].n_mol = tot_nmol;
1325
1326	<	makeElement( i * cellx,
1327	<	j * celly,
1328	<	k * cellz );
1240	<	done = ( current_mol >= tot_nmol );
1326	>	info[i].molMembershipArray = molMembershipArray;
1327	>	}
1328	>	}
1329
1330	<	if( !done && n_per_extra > 1 ){
1243	<	makeElement( i * cellx + 0.5 * cellx,
1244	<	j * celly + 0.5 * celly,
1245	<	k * cellz );
1246	<	done = ( current_mol >= tot_nmol );
1247	<	}
1330	>	#ifdef IS_MPI
1331
1332	<	if( !done && n_per_extra > 2){
1333	<	makeElement( i * cellx,
1334	<	j * celly + 0.5 * celly,
1335	<	k * cellz + 0.5 * cellz );
1336	<	done = ( current_mol >= tot_nmol );
1254	<	}
1332	>	void SimSetup::mpiMolDivide(void){
1333	>	int i, j, k;
1334	>	int localMol, allMol;
1335	>	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
1336	>	int local_rigid;
1337
1338	<	if( !done && n_per_extra > 3){
1339	<	makeElement( i * cellx + 0.5 * cellx,
1340	<	j * celly,
1341	<	k * cellz + 0.5 * cellz );
1342	<	done = ( current_mol >= tot_nmol );
1343	<	}
1344	<	}
1338	>	mpiSim = new mpiSimulation(info);
1339	>
1340	>	globalIndex = mpiSim->divideLabor();
1341	>
1342	>	// set up the local variables
1343	>
1344	>	mol2proc = mpiSim->getMolToProcMap();
1345	>	molCompType = mpiSim->getMolComponentType();
1346	>
1347	>	allMol = 0;
1348	>	localMol = 0;
1349	>	local_atoms = 0;
1350	>	local_bonds = 0;
1351	>	local_bends = 0;
1352	>	local_torsions = 0;
1353	>	local_rigid = 0;
1354	>	globalAtomIndex = 0;
1355	>
1356	>	for (i = 0; i < n_components; i++){
1357	>	for (j = 0; j < components_nmol[i]; j++){
1358	>	if (mol2proc[allMol] == worldRank){
1359	>	local_atoms += comp_stamps[i]->getNAtoms();
1360	>	local_bonds += comp_stamps[i]->getNBonds();
1361	>	local_bends += comp_stamps[i]->getNBends();
1362	>	local_torsions += comp_stamps[i]->getNTorsions();
1363	>	local_rigid += comp_stamps[i]->getNRigidBodies();
1364	>	localMol++;
1365	>	}
1366	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1367	>	info[0].molMembershipArray[globalAtomIndex] = allMol;
1368	>	globalAtomIndex++;
1369		}
1370	+
1371	+	allMol++;
1372		}
1373		}
1374	+	local_SRI = local_bonds + local_bends + local_torsions;
1375
1376	+	info[0].n_atoms = mpiSim->getMyNlocal();
1377	+
1378
1379	<	for( i=0; i<simnfo->n_atoms; i++ ){
1380	<	simnfo->atoms[i]->set_vx( 0.0 );
1381	<	simnfo->atoms[i]->set_vy( 0.0 );
1382	<	simnfo->atoms[i]->set_vz( 0.0 );
1379	>	if (local_atoms != info[0].n_atoms){
1380	>	sprintf(painCave.errMsg,
1381	>	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's\n"
1382	>	"\tlocalAtom (%d) are not equal.\n",
1383	>	info[0].n_atoms, local_atoms);
1384	>	painCave.isFatal = 1;
1385	>	simError();
1386		}
1387	+
1388	+	info[0].n_bonds = local_bonds;
1389	+	info[0].n_bends = local_bends;
1390	+	info[0].n_torsions = local_torsions;
1391	+	info[0].n_SRI = local_SRI;
1392	+	info[0].n_mol = localMol;
1393	+
1394	+	strcpy(checkPointMsg, "Passed nlocal consistency check.");
1395	+	MPIcheckPoint();
1396		}
1397
1398	<	void SimSetup::makeElement( double x, double y, double z ){
1398	>	#endif // is_mpi
1399
1277	–	int k;
1278	–	AtomStamp* current_atom;
1279	–	DirectionalAtom* dAtom;
1280	–	double rotMat[3][3];
1400
1401	<	for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){
1401	>	void SimSetup::makeSysArrays(void){
1402	>
1403	>	#ifndef IS_MPI
1404	>	int k, j;
1405	>	#endif // is_mpi
1406	>	int i, l;
1407
1408	<	current_atom = comp_stamps[current_comp]->getAtom( k );
1409	<	if( !current_atom->havePosition() ){
1286	<	sprintf( painCave.errMsg,
1287	<	"SimSetup:initFromBass error.\n"
1288	<	"\tComponent %s, atom %s does not have a position specified.\n"
1289	<	"\tThe initialization routine is unable to give a start"
1290	<	" position.\n",
1291	<	comp_stamps[current_comp]->getID(),
1292	<	current_atom->getType() );
1293	<	painCave.isFatal = 1;
1294	<	simError();
1295	<	}
1408	>	Atom** the_atoms;
1409	>	Molecule* the_molecules;
1410
1411	<	the_atoms[current_atom_ndx]->setX( x + current_atom->getPosX() );
1412	<	the_atoms[current_atom_ndx]->setY( y + current_atom->getPosY() );
1299	<	the_atoms[current_atom_ndx]->setZ( z + current_atom->getPosZ() );
1411	>	for (l = 0; l < nInfo; l++){
1412	>	// create the atom and short range interaction arrays
1413
1414	<	if( the_atoms[current_atom_ndx]->isDirectional() ){
1414	>	the_atoms = new Atom * [info[l].n_atoms];
1415	>	the_molecules = new Molecule[info[l].n_mol];
1416	>	int molIndex;
1417
1418	<	dAtom = (DirectionalAtom *)the_atoms[current_atom_ndx];
1418	>	// initialize the molecule's stampID's
1419
1420	<	rotMat[0][0] = 1.0;
1306	<	rotMat[0][1] = 0.0;
1307	<	rotMat[0][2] = 0.0;
1420	>	#ifdef IS_MPI
1421
1309	–	rotMat[1][0] = 0.0;
1310	–	rotMat[1][1] = 1.0;
1311	–	rotMat[1][2] = 0.0;
1422
1423	<	rotMat[2][0] = 0.0;
1424	<	rotMat[2][1] = 0.0;
1425	<	rotMat[2][2] = 1.0;
1423	>	molIndex = 0;
1424	>	for (i = 0; i < mpiSim->getTotNmol(); i++){
1425	>	if (mol2proc[i] == worldRank){
1426	>	the_molecules[molIndex].setStampID(molCompType[i]);
1427	>	the_molecules[molIndex].setMyIndex(molIndex);
1428	>	the_molecules[molIndex].setGlobalIndex(i);
1429	>	molIndex++;
1430	>	}
1431	>	}
1432
1433	<	dAtom->setA( rotMat );
1433	>	#else // is_mpi
1434	>
1435	>	molIndex = 0;
1436	>	globalAtomIndex = 0;
1437	>	for (i = 0; i < n_components; i++){
1438	>	for (j = 0; j < components_nmol[i]; j++){
1439	>	the_molecules[molIndex].setStampID(i);
1440	>	the_molecules[molIndex].setMyIndex(molIndex);
1441	>	the_molecules[molIndex].setGlobalIndex(molIndex);
1442	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1443	>	info[l].molMembershipArray[globalAtomIndex] = molIndex;
1444	>	globalAtomIndex++;
1445	>	}
1446	>	molIndex++;
1447	>	}
1448		}
1449
1450	<	current_atom_ndx++;
1450	>
1451	>	#endif // is_mpi
1452	>
1453	>	info[l].globalExcludes = new int;
1454	>	info[l].globalExcludes[0] = 0;
1455	>
1456	>	// set the arrays into the SimInfo object
1457	>
1458	>	info[l].atoms = the_atoms;
1459	>	info[l].molecules = the_molecules;
1460	>	info[l].nGlobalExcludes = 0;
1461	>
1462	>	the_ff->setSimInfo(info);
1463		}
1464	+	}
1465
1466	<	current_mol++;
1467	<	current_comp_mol++;
1466	>	void SimSetup::makeIntegrator(void){
1467	>	int k;
1468
1469	<	if( current_comp_mol >= components_nmol[current_comp] ){
1469	>	NVE<RealIntegrator>* myNVE = NULL;
1470	>	NVT<RealIntegrator>* myNVT = NULL;
1471	>	NPTi<NPT<RealIntegrator> >* myNPTi = NULL;
1472	>	NPTf<NPT<RealIntegrator> >* myNPTf = NULL;
1473	>	NPTxyz<NPT<RealIntegrator> >* myNPTxyz = NULL;
1474	>
1475	>	for (k = 0; k < nInfo; k++){
1476	>	switch (ensembleCase){
1477	>	case NVE_ENS:
1478	>	if (globals->haveZconstraints()){
1479	>	setupZConstraint(info[k]);
1480	>	myNVE = new ZConstraint<NVE<RealIntegrator> >(&(info[k]), the_ff);
1481	>	}
1482	>	else{
1483	>	myNVE = new NVE<RealIntegrator>(&(info[k]), the_ff);
1484	>	}
1485	>
1486	>	info->the_integrator = myNVE;
1487	>	break;
1488
1489	<	current_comp_mol = 0;
1490	<	current_comp++;
1489	>	case NVT_ENS:
1490	>	if (globals->haveZconstraints()){
1491	>	setupZConstraint(info[k]);
1492	>	myNVT = new ZConstraint<NVT<RealIntegrator> >(&(info[k]), the_ff);
1493	>	}
1494	>	else
1495	>	myNVT = new NVT<RealIntegrator>(&(info[k]), the_ff);
1496	>
1497	>	myNVT->setTargetTemp(globals->getTargetTemp());
1498	>
1499	>	if (globals->haveTauThermostat())
1500	>	myNVT->setTauThermostat(globals->getTauThermostat());
1501	>	else{
1502	>	sprintf(painCave.errMsg,
1503	>	"SimSetup error: If you use the NVT\n"
1504	>	"\tensemble, you must set tauThermostat.\n");
1505	>	painCave.isFatal = 1;
1506	>	simError();
1507	>	}
1508	>
1509	>	info->the_integrator = myNVT;
1510	>	break;
1511	>
1512	>	case NPTi_ENS:
1513	>	if (globals->haveZconstraints()){
1514	>	setupZConstraint(info[k]);
1515	>	myNPTi = new ZConstraint<NPTi<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1516	>	}
1517	>	else
1518	>	myNPTi = new NPTi<NPT<RealIntegrator> >(&(info[k]), the_ff);
1519	>
1520	>	myNPTi->setTargetTemp(globals->getTargetTemp());
1521	>
1522	>	if (globals->haveTargetPressure())
1523	>	myNPTi->setTargetPressure(globals->getTargetPressure());
1524	>	else{
1525	>	sprintf(painCave.errMsg,
1526	>	"SimSetup error: If you use a constant pressure\n"
1527	>	"\tensemble, you must set targetPressure in the BASS file.\n");
1528	>	painCave.isFatal = 1;
1529	>	simError();
1530	>	}
1531	>
1532	>	if (globals->haveTauThermostat())
1533	>	myNPTi->setTauThermostat(globals->getTauThermostat());
1534	>	else{
1535	>	sprintf(painCave.errMsg,
1536	>	"SimSetup error: If you use an NPT\n"
1537	>	"\tensemble, you must set tauThermostat.\n");
1538	>	painCave.isFatal = 1;
1539	>	simError();
1540	>	}
1541	>
1542	>	if (globals->haveTauBarostat())
1543	>	myNPTi->setTauBarostat(globals->getTauBarostat());
1544	>	else{
1545	>	sprintf(painCave.errMsg,
1546	>	"SimSetup error: If you use an NPT\n"
1547	>	"\tensemble, you must set tauBarostat.\n");
1548	>	painCave.isFatal = 1;
1549	>	simError();
1550	>	}
1551	>
1552	>	info->the_integrator = myNPTi;
1553	>	break;
1554	>
1555	>	case NPTf_ENS:
1556	>	if (globals->haveZconstraints()){
1557	>	setupZConstraint(info[k]);
1558	>	myNPTf = new ZConstraint<NPTf<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1559	>	}
1560	>	else
1561	>	myNPTf = new NPTf<NPT <RealIntegrator> >(&(info[k]), the_ff);
1562	>
1563	>	myNPTf->setTargetTemp(globals->getTargetTemp());
1564	>
1565	>	if (globals->haveTargetPressure())
1566	>	myNPTf->setTargetPressure(globals->getTargetPressure());
1567	>	else{
1568	>	sprintf(painCave.errMsg,
1569	>	"SimSetup error: If you use a constant pressure\n"
1570	>	"\tensemble, you must set targetPressure in the BASS file.\n");
1571	>	painCave.isFatal = 1;
1572	>	simError();
1573	>	}
1574	>
1575	>	if (globals->haveTauThermostat())
1576	>	myNPTf->setTauThermostat(globals->getTauThermostat());
1577	>
1578	>	else{
1579	>	sprintf(painCave.errMsg,
1580	>	"SimSetup error: If you use an NPT\n"
1581	>	"\tensemble, you must set tauThermostat.\n");
1582	>	painCave.isFatal = 1;
1583	>	simError();
1584	>	}
1585	>
1586	>	if (globals->haveTauBarostat())
1587	>	myNPTf->setTauBarostat(globals->getTauBarostat());
1588	>
1589	>	else{
1590	>	sprintf(painCave.errMsg,
1591	>	"SimSetup error: If you use an NPT\n"
1592	>	"\tensemble, you must set tauBarostat.\n");
1593	>	painCave.isFatal = 1;
1594	>	simError();
1595	>	}
1596	>
1597	>	info->the_integrator = myNPTf;
1598	>	break;
1599	>
1600	>	case NPTxyz_ENS:
1601	>	if (globals->haveZconstraints()){
1602	>	setupZConstraint(info[k]);
1603	>	myNPTxyz = new ZConstraint<NPTxyz<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1604	>	}
1605	>	else
1606	>	myNPTxyz = new NPTxyz<NPT <RealIntegrator> >(&(info[k]), the_ff);
1607	>
1608	>	myNPTxyz->setTargetTemp(globals->getTargetTemp());
1609	>
1610	>	if (globals->haveTargetPressure())
1611	>	myNPTxyz->setTargetPressure(globals->getTargetPressure());
1612	>	else{
1613	>	sprintf(painCave.errMsg,
1614	>	"SimSetup error: If you use a constant pressure\n"
1615	>	"\tensemble, you must set targetPressure in the BASS file.\n");
1616	>	painCave.isFatal = 1;
1617	>	simError();
1618	>	}
1619	>
1620	>	if (globals->haveTauThermostat())
1621	>	myNPTxyz->setTauThermostat(globals->getTauThermostat());
1622	>	else{
1623	>	sprintf(painCave.errMsg,
1624	>	"SimSetup error: If you use an NPT\n"
1625	>	"\tensemble, you must set tauThermostat.\n");
1626	>	painCave.isFatal = 1;
1627	>	simError();
1628	>	}
1629	>
1630	>	if (globals->haveTauBarostat())
1631	>	myNPTxyz->setTauBarostat(globals->getTauBarostat());
1632	>	else{
1633	>	sprintf(painCave.errMsg,
1634	>	"SimSetup error: If you use an NPT\n"
1635	>	"\tensemble, you must set tauBarostat.\n");
1636	>	painCave.isFatal = 1;
1637	>	simError();
1638	>	}
1639	>
1640	>	info->the_integrator = myNPTxyz;
1641	>	break;
1642	>
1643	>	default:
1644	>	sprintf(painCave.errMsg,
1645	>	"SimSetup Error. Unrecognized ensemble in case statement.\n");
1646	>	painCave.isFatal = 1;
1647	>	simError();
1648	>	}
1649		}
1650		}
1651	+
1652	+	void SimSetup::initFortran(void){
1653	+	info[0].refreshSim();
1654	+
1655	+	if (!strcmp(info[0].mixingRule, "standard")){
1656	+	the_ff->initForceField(LB_MIXING_RULE);
1657	+	}
1658	+	else if (!strcmp(info[0].mixingRule, "explicit")){
1659	+	the_ff->initForceField(EXPLICIT_MIXING_RULE);
1660	+	}
1661	+	else{
1662	+	sprintf(painCave.errMsg, "SimSetup Error: unknown mixing rule -> \"%s\"\n",
1663	+	info[0].mixingRule);
1664	+	painCave.isFatal = 1;
1665	+	simError();
1666	+	}
1667	+
1668	+
1669	+	#ifdef IS_MPI
1670	+	strcpy(checkPointMsg, "Successfully intialized the mixingRule for Fortran.");
1671	+	MPIcheckPoint();
1672	+	#endif // is_mpi
1673	+	}
1674	+
1675	+	void SimSetup::setupZConstraint(SimInfo& theInfo){
1676	+	int nZConstraints;
1677	+	ZconStamp** zconStamp;
1678	+
1679	+	if (globals->haveZconstraintTime()){
1680	+	//add sample time of z-constraint  into SimInfo's property list
1681	+	DoubleData* zconsTimeProp = new DoubleData();
1682	+	zconsTimeProp->setID(ZCONSTIME_ID);
1683	+	zconsTimeProp->setData(globals->getZconsTime());
1684	+	theInfo.addProperty(zconsTimeProp);
1685	+	}
1686	+	else{
1687	+	sprintf(painCave.errMsg,
1688	+	"ZConstraint error: If you use a ZConstraint,\n"
1689	+	"\tyou must set zconsTime.\n");
1690	+	painCave.isFatal = 1;
1691	+	simError();
1692	+	}
1693	+
1694	+	//push zconsTol into siminfo, if user does not specify
1695	+	//value for zconsTol, a default value will be used
1696	+	DoubleData* zconsTol = new DoubleData();
1697	+	zconsTol->setID(ZCONSTOL_ID);
1698	+	if (globals->haveZconsTol()){
1699	+	zconsTol->setData(globals->getZconsTol());
1700	+	}
1701	+	else{
1702	+	double defaultZConsTol = 0.01;
1703	+	sprintf(painCave.errMsg,
1704	+	"ZConstraint Warning: Tolerance for z-constraint method is not specified.\n"
1705	+	"\tOOPSE will use a default value of %f.\n"
1706	+	"\tTo set the tolerance, use the zconsTol variable.\n",
1707	+	defaultZConsTol);
1708	+	painCave.isFatal = 0;
1709	+	simError();
1710	+
1711	+	zconsTol->setData(defaultZConsTol);
1712	+	}
1713	+	theInfo.addProperty(zconsTol);
1714	+
1715	+	//set Force Subtraction Policy
1716	+	StringData* zconsForcePolicy = new StringData();
1717	+	zconsForcePolicy->setID(ZCONSFORCEPOLICY_ID);
1718	+
1719	+	if (globals->haveZconsForcePolicy()){
1720	+	zconsForcePolicy->setData(globals->getZconsForcePolicy());
1721	+	}
1722	+	else{
1723	+	sprintf(painCave.errMsg,
1724	+	"ZConstraint Warning: No force subtraction policy was set.\n"
1725	+	"\tOOPSE will use PolicyByMass.\n"
1726	+	"\tTo set the policy, use the zconsForcePolicy variable.\n");
1727	+	painCave.isFatal = 0;
1728	+	simError();
1729	+	zconsForcePolicy->setData("BYMASS");
1730	+	}
1731	+
1732	+	theInfo.addProperty(zconsForcePolicy);
1733	+
1734	+	//set zcons gap
1735	+	DoubleData* zconsGap = new DoubleData();
1736	+	zconsGap->setID(ZCONSGAP_ID);
1737	+
1738	+	if (globals->haveZConsGap()){
1739	+	zconsGap->setData(globals->getZconsGap());
1740	+	theInfo.addProperty(zconsGap);
1741	+	}
1742	+
1743	+	//set zcons fixtime
1744	+	DoubleData* zconsFixtime = new DoubleData();
1745	+	zconsFixtime->setID(ZCONSFIXTIME_ID);
1746	+
1747	+	if (globals->haveZConsFixTime()){
1748	+	zconsFixtime->setData(globals->getZconsFixtime());
1749	+	theInfo.addProperty(zconsFixtime);
1750	+	}
1751	+
1752	+	//set zconsUsingSMD
1753	+	IntData* zconsUsingSMD = new IntData();
1754	+	zconsUsingSMD->setID(ZCONSUSINGSMD_ID);
1755	+
1756	+	if (globals->haveZConsUsingSMD()){
1757	+	zconsUsingSMD->setData(globals->getZconsUsingSMD());
1758	+	theInfo.addProperty(zconsUsingSMD);
1759	+	}
1760	+
1761	+	//Determine the name of ouput file and add it into SimInfo's property list
1762	+	//Be careful, do not use inFileName, since it is a pointer which
1763	+	//point to a string at master node, and slave nodes do not contain that string
1764	+
1765	+	string zconsOutput(theInfo.finalName);
1766	+
1767	+	zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz";
1768	+
1769	+	StringData* zconsFilename = new StringData();
1770	+	zconsFilename->setID(ZCONSFILENAME_ID);
1771	+	zconsFilename->setData(zconsOutput);
1772	+
1773	+	theInfo.addProperty(zconsFilename);
1774	+
1775	+	//setup index, pos and other parameters of z-constraint molecules
1776	+	nZConstraints = globals->getNzConstraints();
1777	+	theInfo.nZconstraints = nZConstraints;
1778	+
1779	+	zconStamp = globals->getZconStamp();
1780	+	ZConsParaItem tempParaItem;
1781	+
1782	+	ZConsParaData* zconsParaData = new ZConsParaData();
1783	+	zconsParaData->setID(ZCONSPARADATA_ID);
1784	+
1785	+	for (int i = 0; i < nZConstraints; i++){
1786	+	tempParaItem.havingZPos = zconStamp[i]->haveZpos();
1787	+	tempParaItem.zPos = zconStamp[i]->getZpos();
1788	+	tempParaItem.zconsIndex = zconStamp[i]->getMolIndex();
1789	+	tempParaItem.kRatio = zconStamp[i]->getKratio();
1790	+	tempParaItem.havingCantVel = zconStamp[i]->haveCantVel();
1791	+	tempParaItem.cantVel = zconStamp[i]->getCantVel();
1792	+	zconsParaData->addItem(tempParaItem);
1793	+	}
1794	+
1795	+	//check the uniqueness of index
1796	+	if(!zconsParaData->isIndexUnique()){
1797	+	sprintf(painCave.errMsg,
1798	+	"ZConstraint Error: molIndex is not unique!\n");
1799	+	painCave.isFatal = 1;
1800	+	simError();
1801	+	}
1802	+
1803	+	//sort the parameters by index of molecules
1804	+	zconsParaData->sortByIndex();
1805	+
1806	+	//push data into siminfo, therefore, we can retrieve later
1807	+	theInfo.addProperty(zconsParaData);
1808	+	}
1809	+
1810	+	void SimSetup::makeMinimizer(){
1811	+
1812	+	OOPSEMinimizer* myOOPSEMinimizer;
1813	+	MinimizerParameterSet* param;
1814	+	char minimizerName[100];
1815	+
1816	+	for (int i = 0; i < nInfo; i++){
1817	+
1818	+	//prepare parameter set for minimizer
1819	+	param = new MinimizerParameterSet();
1820	+	param->setDefaultParameter();
1821	+
1822	+	if (globals->haveMinimizer()){
1823	+	param->setFTol(globals->getMinFTol());
1824	+	}
1825	+
1826	+	if (globals->haveMinGTol()){
1827	+	param->setGTol(globals->getMinGTol());
1828	+	}
1829	+
1830	+	if (globals->haveMinMaxIter()){
1831	+	param->setMaxIteration(globals->getMinMaxIter());
1832	+	}
1833	+
1834	+	if (globals->haveMinWriteFrq()){
1835	+	param->setMaxIteration(globals->getMinMaxIter());
1836	+	}
1837	+
1838	+	if (globals->haveMinWriteFrq()){
1839	+	param->setWriteFrq(globals->getMinWriteFrq());
1840	+	}
1841	+
1842	+	if (globals->haveMinStepSize()){
1843	+	param->setStepSize(globals->getMinStepSize());
1844	+	}
1845	+
1846	+	if (globals->haveMinLSMaxIter()){
1847	+	param->setLineSearchMaxIteration(globals->getMinLSMaxIter());
1848	+	}
1849	+
1850	+	if (globals->haveMinLSTol()){
1851	+	param->setLineSearchTol(globals->getMinLSTol());
1852	+	}
1853	+
1854	+	strcpy(minimizerName, globals->getMinimizer());
1855	+
1856	+	if (!strcasecmp(minimizerName, "CG")){
1857	+	myOOPSEMinimizer = new PRCGMinimizer(&(info[i]), the_ff, param);
1858	+	}
1859	+	else if (!strcasecmp(minimizerName, "SD")){
1860	+	//myOOPSEMinimizer = MinimizerFactory.creatMinimizer("", &(info[i]), the_ff, param);
1861	+	myOOPSEMinimizer = new SDMinimizer(&(info[i]), the_ff, param);
1862	+	}
1863	+	else{
1864	+	sprintf(painCave.errMsg,
1865	+	"SimSetup error: Unrecognized Minimizer, use Conjugate Gradient \n");
1866	+	painCave.isFatal = 0;
1867	+	simError();
1868	+
1869	+	myOOPSEMinimizer = new PRCGMinimizer(&(info[i]), the_ff, param);
1870	+	}
1871	+	info[i].the_integrator = myOOPSEMinimizer;
1872	+
1873	+	//store the minimizer into simInfo
1874	+	info[i].the_minimizer = myOOPSEMinimizer;
1875	+	info[i].has_minimizer = true;
1876	+	}
1877	+
1878	+	}

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